Alternatives to Chemical Computing Group
Compare Chemical Computing Group alternatives for your business or organization using the curated list below. SourceForge ranks the best alternatives to Chemical Computing Group in 2026. Compare features, ratings, user reviews, pricing, and more from Chemical Computing Group competitors and alternatives in order to make an informed decision for your business.
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1
SYNTHIA Retrosynthesis Software
Merck KGaA
Expert-coded by chemists and engineered by computer scientists, SYNTHIA™ Retrosynthesis Software enables scientists to quickly find and easily navigate innovative and novel pathways for novel and published target molecules. Quickly and efficiently scan hundreds of pathways to help you identify the best option according to your needs. Explore the most cost-effective routes to your target molecules with state of the art visualization and filtering options. Easily customize search parameters to eliminate or promote reactions, reagents or classes of molecules. Explore unique and innovative syntheses that may be unknown for building your desired molecule. Easily generate a list of commercially available starting materials for your synthesis. Benefit from ISO/IEC 27001 Information Security Certification to guarantee the confidentiality, integrity, and protection of your data.Starting Price: €0 / 30 days -
2
ChemDraw
PerkinElmer
Since 1985 ChemDraw® solutions have provided powerful capabilities and integrations to help you quickly turn ideas and drawings into publications you can be proud of. A chemistry communication suite, ChemOffice+ Cloud transforms your chemical drawings into chemical knowledge by facilitating the management, reporting and presenting of your Chemistry research. ChemOffice+ Cloud, is a robust, comprehensive suite, purpose-built to simplify, facilitate, and accelerate chemistry communication. The cloud-native chemistry communication suite builds on the foundations of ChemDraw Professional and adds access to a powerful set of tools to enable scientific research. The mundane task of creating reports to communicate chemical research has become much more efficient with ChemOffice+ Cloud. With powerful capabilities to search, reuse, select, and organize chemical structures and data, chemists can use ChemOffice+ Cloud to create presentation-ready PowerPoint slides and manuscripts. -
3
Schrödinger
Schrödinger
Transform drug discovery and materials research with advanced molecular modeling. Our physics-based computational platform integrates differentiated solutions for predictive modeling, data analytics, and collaboration to enable rapid exploration of chemical space. Our platform is deployed by industry leaders worldwide for drug discovery, as well as for materials science in fields as diverse as aerospace, energy, semiconductors, and electronics displays. The platform powers our own drug discovery efforts, from target identification to hit discovery to lead optimization. It also drives our research collaborations to develop novel medicines for critical public health needs. With more than 150 Ph.D. scientists on our team, we invest heavily in R&D. We’ve published over 400 peer-reviewed papers that demonstrate the strength of our physics-based approaches, and we’re continually pushing the limits of computer modeling. -
4
alvaModel
Alvascience
alvaModel is a software tool for building, validating, comparing, and applying QSAR and QSPR models. It supports regression and classification workflows based on molecular descriptors and fingerprints, with a strong focus on model transparency, interpretability, and scientific robustness. The software includes multiple data splitting strategies, variable selection methods, modeling algorithms, and comprehensive internal and external validation procedures. alvaModel provides diagnostic plots, applicability domain analysis, and model comparison tools to support the identification of reliable and predictive models. Designed according to best practices in chemometrics, alvaModel facilitates the development of interpretable models consistent with the OECD principles for QSAR validation, making it suitable for research and regulatory-oriented applications. The graphical interface guides users through the entire modeling workflow while allowing full control over each modeling step. -
5
alvaBuilder
Alvascience
alvaBuilder is a no-code de novo molecular design software for generating novel chemical structures that satisfy user-defined structural, physicochemical, and modeling constraints. It enables the creation of new molecules starting from scratch or by evolving existing structures using fragment-based and rule-driven approaches. alvaBuilder integrates seamlessly with QSAR/QSPR workflows, allowing users to guide molecule generation using predictive models, descriptor ranges, and property targets. The software supports medicinal chemistry, lead optimization, and virtual screening tasks by efficiently exploring chemical space while maintaining chemical feasibility and interpretability. alvaBuilder is designed for research and industrial applications where transparent, controllable, and reproducible molecular generation is required. -
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Chemaxon Design Hub
Chemaxon
A platform that connects scientific rationale, compound design, and computational resources. Chemaxon’s Design Hub for medicinal chemistry from analysis to prioritize ideas. Design Compounds and manage ideas within one platform. A single platform that connects scientific rationale, compound design, and computational resources. Switch from PowerPoint files to graphical and chemically searchable hypotheses that are an integral part of the compound design process. Easily work with your trusted phys-chem properties, computational models, novelty issues, or purchasable compound catalogs in a rich visual environment. Involve your CROs in the compound progression process using this secure online service. Analyze collected evidence from biological assays or experimental structural information, extract SAR, and make new hypotheses for the next optimization iteration. Store your scientific hypotheses in a “designer's ELN” (chemically aware drawing canvases). -
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BIOVIA
Dassault Systèmes
BIOVIA solutions create an unmatched scientific management environment that can help science-based organizations create and connect biological, chemical and material innovations to improve the way we live. The industry-leading BIOVIA portfolio is focused on integrating the diversity of science, experimental processes and information requirements end-to-end across research, development, QA/QC and manufacturing. Capabilities over the areas of Scientific Informatics, Molecular Modeling/Simulation, Data Science, Laboratory Informatics, Formulation Design, BioPharma Quality & Compliance and Manufacturing Analytics. BIOVIA is committed to enhancing and speeding innovation, increasing productivity, improving quality and compliance, reducing costs and accelerating product development for customers in multiple industries. Manage and connect scientific innovation processes and information across the product lifecycle. -
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Promethium
Promethium
Promethium is a GPU-powered chemistry simulation platform designed to accelerate drug and materials development by enabling faster and more accurate quantum chemistry calculations. Built from the ground up for NVIDIA datacenter GPUs like A100, it employs novel QC Ware streaming algorithms to achieve unprecedented computational speed and high throughput-to-power consumption ratios. It supports density functional theory calculations on systems with up to 2,000 atoms, allowing simulations of large molecular systems that are not feasible with legacy CPU-powered ab initio codes. For instance, a single-point calculation of a 2,056-atom protein can be completed in 14 hours on a single GPU. Promethium offers a range of capabilities, including single-point energy calculations, geometry optimization, conformer search, torsion scan, reaction path optimization, transition state optimization, interaction energy computations, and relaxed potential energy surface scans.Starting Price: $30 per hour -
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BenevolentAI
BenevolentAI
BenevolentAI is an AI-enabled drug discovery platform and scientific technology company that unites advanced artificial intelligence, machine learning, and domain-specific science to accelerate the discovery, design, and development of new medicines for complex diseases by making sense of vast, diverse biomedical data and generating actionable scientific insights faster than traditional methods. Its proprietary Benevolent Platform ingests and harmonizes structured and unstructured biomedical information, including literature, genomics, clinical information, and multi-omics data, into a comprehensive knowledge graph, enabling scientists to reason across biological systems, generate hypotheses, predict novel drug targets, and design candidate molecules with higher confidence and lower failure rates. -
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Scitara DLX
Scitara
Scitara DLX™ offers a rapid connectivity infrastructure for any instrument in the life science laboratory in a fully compliant and auditable cloud-based platform. Scitara DLX™ is a universal digital data infrastructure that connects any instrument, resource, app and software in the laboratory. The cloud-based, fully auditable platform connects all data sources across the lab, allowing the free flow of data across multiple end points. This allows scientists to devote their time to scientific research, not waste it solving data issues. DLX curates and corrects data in flight to support the development of accurate, properly structured data models that feed AI and ML systems. This supports a successful digital transformation strategy in the pharma and biopharma industries. Unlocking insights from scientific data enables faster decision-making in drug discovery and development, helping bring drugs to market more quickly. -
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ArgusLab
ArgusLab
ArgusLab is a molecular modeling, graphics, and drug design program for Windows operating systems. It’s getting a little dated by now, but remains surprisingly popular. To date, there are more than 20,000 downloads. ArgusLab is freely licensed. You don’t need to sign anything. You can use as many copies as you need if you are teaching a class where your students might benefit from using ArgusLab. You are not allowed to redistribute ArgusLab from other websites or sources. However, you may link to this website from your own websites if you like. A low-key effort is currently underway to port ArgusLab to the iPad. In addition, I’ve done some work with the Qt cross-platform development environment in an effort to support Mac, PC, and Linux.Starting Price: Free -
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ChemOffice
PerkinElmer Informatics
ChemOffice enhances scientists’ personal productivity and helps them do better science by enabling them to organize and explore their compounds, reactions and associated properties so that data can be turned into actionable information, and decisions can be made with greater confidence. ChemDraw for Excel adds chemical intelligence to Excel spreadsheets so that chemists can use Excel’s analysis, sorting and organization tools to further manipulate and enrich sets of compounds and data and explore structure-activity relationships. Chem3D generates 3D models so that chemists can view their compounds in three dimensions to assess shape and properties to maximize activity or specificity. ChemFinder is a chemically-intelligent personal database system that scientists use to organize their compounds and to search for and correlate structures with properties. -
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StarDrop
Optibrium
With its comprehensive suite of integrated software, StarDrop™ delivers best-in-class in silico technologies within a highly visual and user-friendly interface. StarDrop™ enables a seamless flow from the latest data through predictive modeling to decision-making regarding the next round of synthesis and research, improving the speed, efficiency, and productivity of the discovery process. Successful compounds require a balance of many different properties. StarDrop™ guides you through this multi-parameter optimization challenge to target compounds with the best chance of success, saving you time and resources by enabling you to synthesize and test fewer compounds. -
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BIOVIA Discovery Studio
Dassault Systèmes
Today’s biopharmaceutical industry is marked by complexity: growing market demands for improved specificity and safety, novel treatment classes and more intricate mechanisms of disease. Keeping up with this complexity requires a deeper understanding of therapeutic behavior. Modeling and simulation methods provide a unique means to explore biological and physicochemical processes down to the atomic level. This can guide physical experimentation, accelerating the discovery and development process. BIOVIA Discovery Studio brings together over 30 years of peer-reviewed research and world-class in silico techniques such as molecular mechanics, free energy calculations, biotherapeutics developability and more into a common environment. It provides researchers with a complete toolset to explore the nuances of protein chemistry and catalyze discovery of small and large molecule therapeutics from Target ID to Lead Optimization. -
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Nygen
Nygen
Nygen is a cloud-based single-cell RNA-seq (scRNA-seq) and multi-omics data analysis and discovery platform designed to let researchers upload, explore, visualize, analyze and interpret complex cellular datasets with an intuitive, no-code interface that supports drag-and-drop workflows and advanced scientific analysis without requiring programming expertise; it combines Nygen Analytics for rapid, reproducible scRNA-seq exploration with collaborative dashboards and publication-ready outputs, Nygen Database for accessing and hosting curated single-cell datasets to accelerate research and comparative studies, and Nygen Insights, an AI-augmented tool that delivers highly accurate cell annotations, in-depth disease impact analysis and tailored biological insights; it supports a wide range of data formats, integrates public data, enables secure cloud-based collaboration, and provides features like literature-linked evidence and biomarker-focused analyses. -
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Dotmatics
Dotmatics
Dotmatics is the global leader in R&D scientific software that connects science, data, and decision-making. Combining a workflow and data platform with best-of-breed applications, we offer the first true end-to-end solutions for biology, chemistry, formulations, data management, flow cytometry, and more. Trusted by more than 2 million researchers from the world’s leading biopharma, chemicals and materials enterprises, and academic institutions, we are dedicated to working with the scientific community to help make the world a healthier, cleaner and safer place to live. Learn more about our platform and products, including GraphPad Prism, Geneious, SnapGene, Protein Metrics, LabArchives, and more. -
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Chemia
Laurus Infosystems
Chemia is a Browser-based & cloud-ready ELN platform. Chemia is conceived, designed and architected by scientists for scientists. A platform to drive, assign, manage and monitor all R&D activities and record capture from one dashboard. It enables you to automate your R&D set-up and make it a truly paperless operation. It saves time(approx. an hour saved per scientist) with Cross-functional collaboration; makes you audit-ready and manages data effectively. Quick retrieval, search, comparative study, and reconfigurability enable faster and appropriate decisions. An inventory management system that organizes, maintains and schedules relevant information for chemicals and equipment used inside the laboratory. A system that provides usage logs of equipment, maintenance logs and calibration logs, for effective management of labs and efficient working. A system that provides the protocol and adherence to it for compliance. -
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Causaly
Causaly
Leverage the power of AI to expedite the journey from bench research and laboratory insights to the launch of life-changing therapies. Gain up to 90% in research productivity by reducing your reading time from months to minutes. Cut through the noise with a high-precision, high-accuracy search to navigate the ever-growing volume of scientific literature with ease. Save time, reduce bias and increase odds of novel discoveries. Deeply explore disease biology and conduct advanced target discovery. Causaly’s high-precision knowledge graph consolidates evidence from millions of publications, making deep, unbiased scientific exploration possible. Rapidly navigate biological cause-and-effect relationships without being an expert. Get a view of all scientific documents and uncover hidden connections. Causaly’s powerful AI machine reads millions of published biomedical literature to support better decision-making and research outcomes. -
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MolView
MolView
MolView is an intuitive, Open-Source web application to make science and education more awesome! MolView is mainly intended as a web-based data visualization platform. You can use MolView to search through different scientific databases including compound databases, protein databases and spectral databases, and view records from these databases as interactive visualizations using WebGL and HTML5 technologies. This web application is built on top of the JavaScript libraries and online services listed below. The Virtual Model Kit has been a source of inspiration for the birth of this project.Starting Price: Free -
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Alchemite
Intellegens
Alchemite provides AI-augmented physical modeling and solutions that help organizations extract actionable insights from experimental and simulation data by combining machine learning with physics-informed models to improve prediction accuracy, reduce experimental costs, and optimize product and process development. Its solutions span materials discovery and design, predictive modelling of performance and reliability, multiscale modelling that connects atomistic to macroscopic behaviour, and automation of workflow tasks such as data integration, surrogate modelling, and model validation. It supports physics-aware neural networks and hybrid modelling approaches that respect underlying scientific laws while learning from data to enable faster and more accurate simulations, reduced reliance on expensive physical testing, and improved decision-making. Intellegens’ tools are applied in areas such as battery performance prediction, chemical process optimization, etc. -
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alvaDesc
Alvascience
alvaDesc is a cheminformatics software for the calculation and analysis of molecular descriptors, fingerprints, and structural patterns for QSAR, QSPR, read-across, and machine learning applications. It computes more than 5,000 molecular descriptors (0D–3D), including constitutional, topological, geometrical, electronic, physicochemical, and fragment-based descriptors. The software also generates molecular fingerprints and structural pattern counts for similarity analysis, clustering, and classification. Integrated tools support descriptor filtering and correlation analysis for robust and reproducible modeling. alvaDesc integrates seamlessly with KNIME and Python, enabling efficient connection to external data analysis and machine learning workflows. It is widely used in academic and industrial research and supported by extensive documentation and scientific publications. -
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Metabolon
Metabolon
At Metabolon, we offer the largest Level 1 library in the metabolomics industry. Our proprietary library has been built and curated over 20 years and contains over 5,400 entries. The vast majority of entries in our library are Level 1 attributing approximately 85% (~4,600 entries); however, some are Level 2 (approximately 15% accounting for around 800 entries) due to a lack of commercial standards available to qualify for Level 1. Metabolon delivers accurate, highly actionable insights for our clients’ scientific or clinical inquiries due to our unmatched library breadth and industry-leading annotation confidence levels. Metabolomics applies to a wide range of research, from soil health to food nutrition and preclinical research to clinical trials. Whether you’re searching for trends in a group or refining an individual’s treatment, metabolomics can help you find answers to important questions. -
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Iktos
Iktos
Makya is the first user-friendly SaaS platform for AI-driven de novo drug design focused on Multi-Parametric Optimization (MPO). It enables the design of novel and easy-to-make compounds in line with a multi-objective blueprint with unprecedented speed, performance, and diversity. Makya offers multiple generative algorithms covering different use cases from hit discovery to lead optimization: fine-tuning generator to find optimal solutions within your chemical space in line with your project blueprint; novelty generator to find new ideas with high novelty for re-scaffolding/hit discovery; forward generator to design a focused library of compounds easily accessible from commercial starting materials. The new Makya 3D module enhances the user experience and scientific utility of Makya. With an extensive set of 3D modeling features in both ligand-based and structure-based pipelines, with Makya 3D you can now calculate 3D scores and use these to guide generations natively in Makya. -
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Chemaxon Marvin Pro
Chemaxon
Draw and publish chemical structures seamlessly with our web-based chemistry editor. Marvin Pro is a drawing tool that combines our chemically intelligent technology with a clean user interface. Chemists, researchers, and students can convert their thoughts into high-quality visual representations in no time. Marvin Pro handles a large number of objects, chemical structures, arrows, or texts, on a single canvas, and aligns them with precision. Chemical editors shouldn’t be complicated. With our intuitive solution, you can transform your chemical structure ideas into clear visuals. The quality of your chemical drawing should match the effort you put into your research. Marvin Pro allows you to create high-quality visuals that you can then present to your workplace. Let the Marvin Pro canvas become an extension of your mind. Add predefined templates or labels, color your structures, and insert images from external sources. You can even display the structure’s formula. -
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Genomenon
Genomenon
Pharma companies need comprehensive genomic information to drive successful precision medicine programs, but decisions are often made using only a fraction of the data available, about 10%. Genomenon delivers 100% of the data. An efficient and cost-effective natural history research solution for pharma, ProdigyTM Patient Landscapes support the development of rare disease therapies by enhancing insights contained in retrospective and prospective health data. Using a powerful AI-driven approach, Genomenon delivers a comprehensive and expert assessment of every patient in the published medical literature, in a fraction of the time. Don’t miss anything, get insight into every genomic biomarker published in the medical literature. Every scientific assertion is supported by empirical evidence from the medical literature. Identify all genetic drivers and pinpoint which variants are known to be pathogenic according to ACMG clinical standards. -
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ChemSketch
ACD/Labs
Comprehensive molecular structure drawing and naming. Draw chemical structures and communicate your science. -
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CDD Vault
Collaborative Drug Discovery
With CDD Vault, you can intuitively organize chemical structures and biological study data, and collaborate with internal or external partners through an easy to use web interface. Start your free trial and see first hand how easy it is to manage drug discovery data. Tailored for you Affordable Scales with your project team(s) Activity & Registration * Electronic Lab Notebook (ELN) * Visualization * Inventory * APIs * Secure Online Hosting -
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DNAnexus Apollo
DNAnexus
DNAnexus Apollo™ accelerates precision drug discovery by unlocking the power of collaboration to draw critical insights from omics data. Precision drug discovery requires collecting and analyzing huge volumes of omics and clinical data. These datasets are incredibly rich resources, but most legacy and home-grown informatics tools can't cope with their size and complexity. Precision medicine programs can also be hampered by siloed data sources, underpowered collaboration tools, and the burden of complex and always changing regulatory and security requirements. DNAnexus Apollo™ supports precision drug discovery programs by empowering scientists and clinicians to explore and analyze omics and clinical data together, in a single environment, built on a robust, scalable cloud platform. Apollo lets them share data, tools, and analyses easily and securely with peers and collaborators everywhere - whether they're on another floor, or another continent. -
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MolPad
MolPad
MolPad integrates an interactive chemistry sketcher into any online learning platform. Build open questions about molecular structure and organic chemistry that go beyond just recognizing the right answer. Discover how MolPad can enrich online chemistry education by providing a low code environment for creating dynamic content and smart assessment. With MolPad, we have developed several solutions for interactive and intuitive drawing of structural formulas, enabling the student to practice with topics like chemical naming, functional groups, and Lewis structures in a digital environment. By providing smart feedback based on specific errors, the student can gain more insight than with multiple choice questions. -
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Edison Analysis
Edison Scientific
Edison Analysis is a next-generation scientific data-analysis agent built by Edison Scientific. It is the analytical engine underpinning their AI Scientist platform, Kosmos, and it’s available both on Edison’s platform and via API. Edison Analysis performs complex scientific data analysis by iteratively building and updating Jupyter notebooks in a dedicated environment; given a dataset plus a prompt, the agent explores, analyzes, and interprets the data to provide comprehensive insights, reports, and visualizations, very much like a human scientist. It supports execution of Python, R, and Bash code, and includes a full suite of common scientific-analysis packages in a Docker environment. Because all work is done within a notebook, the reasoning is fully transparent and auditable; users can inspect exactly how data was manipulated, which parameters were chosen, how conclusions were drawn, and can download the notebook and associated assets at any time.Starting Price: $50 per month -
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Nautilus LIMS
Thermo Fisher Scientific
To accelerate new discoveries and get products to market as quickly as possible, R&D and manufacturing labs have to reconfigure and change on the fly. Data management can’t be a bottleneck. Developed in partnership with customers in fast-paced R&D environments, the Thermo Scientific™ Nautilus LIMS™ for Dynamic Discovery and R&D Environments is a highly flexible, easily configurable system that increases workflow efficiency, throughput and data reliability while simplifying administration, sample traceability and regulatory compliance. Automated handling of complex boards and proprietary graphics instruments make data monitoring and management easy, even novice users can delineate and track processes with ease. Clients can create workflows, delineate the life cycles of the samples and automate actions between different platforms while integrating regulated processes that comply with good laboratory practices and the 21 CFR Part 11 guidelines. -
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Sapio LIMS
Sapio Sciences
Sapio Sciences delivers the Sapio Platform, an agentic AI lab informatics platform that makes life in the lab easier and more productive for scientists. The unified, configurable, low code and scalable environment brings together Sapio LIMS, the market’s most advanced and flexible LIMS for automating research, diagnostics and manufacturing, Sapio ELaiN, the third generation AI lab notebook and scientific co scientist, and Sapio Scientific Data Cloud, the scientific data unification solution with built in organization, search, charting, tools and AI. Biopharma R&D, biotech, CRO and clinical diagnostics organizations use Sapio to run complex workflows and keep samples, experiments and data connected in one place instead of juggling disconnected systems. -
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Sapio Sciences
Sapio Sciences
Sapio Sciences delivers the Sapio Platform, an agentic AI lab informatics platform that makes life in the lab easier and more productive for scientists. The unified, configurable, low code and scalable environment brings together Sapio LIMS, the market’s most advanced and flexible LIMS for automating research, diagnostics and manufacturing, Sapio ELaiN, the third generation AI lab notebook and scientific co scientist, and Sapio Scientific Data Cloud, the scientific data unification solution with built in organization, search, charting, tools and AI. Biopharma R&D, biotech, CRO and clinical diagnostics organizations use Sapio to run complex workflows and keep samples, experiments and data connected in one place instead of juggling disconnected systems. -
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BIOVIA COSMO-RS
Dassault Systèmes
BIOVIA COSMO-RS is a comprehensive toolbox for modeling and predicting fluid phase properties, enabling chemical engineers, chemists, formulation engineers, and materials scientists to research and develop new solutions faster and more efficiently than with test and experimentation alone, thus accelerating innovation and reducing costs. COSMO-RS simulations are based on a sound scientific theory, which ensures robust and reliable predictions over the whole range of chemistry in the liquid state. The first-principle approach allows for predictions of new, not yet synthesized compounds, reaching beyond the known chemical space. BIOVIA’s COSMO team consists of the original inventors of COSMO-RS, assuring timely support and prime expertise to help solve even the most challenging problems in solution thermodynamics. Key benefits include a robust scientific foundation combining quantum chemistry and thermodynamics to ensure accuracy and reliability. -
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Discngine Assay
Discngine
Discngine Assay is a laboratory informatics platform that integrates every phase of plate-based assays into a cohesive, compliant, and efficient workflow, making it an essential tool for screening research labs. It enables scientists to streamline the entire High Throughput Screening workflow, from sample management and assay data analysis to data warehousing and liquid handling equipment qualification. With its intuitive interface and robust API, Discngine Assay integrates seamlessly with Lab equipments and existing IT environment, ensuring efficient data capture and processing. Designed to accelerate new molecule discovery, it addresses the needs of pharmaceutical, biotech, and CRO industries, enhancing collaboration and driving innovation in life science research. -
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Signals Inventa
PerkinElmer Informatics
Signals Inventa, formerly known as Signals Lead Discovery, is a next-generation data management system for the analysis of scientific results. Powered by PerkinElmer’s innovative Signals Data Factory technology it enables you to efficiently access and analyze all scientific results collected throughout the research and development lifecycle. No matter what you make, Signals Inventa helps you decide which tests offer the best results, what you should make next, what to test further, and lots more. With Signals Inventa, data is normalized, staged, and ready to explore. Signals Inventa expands scientific understanding with a range of scientific-analytical methods, including R-group decomposition, chemical clustering, matched molecular pair analysis, maximum chemical substructure, blast search of both internal and external databases, and sequence alignment. -
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Apache Mahout
Apache Software Foundation
Apache Mahout is a powerful, scalable, and versatile machine learning library designed for distributed data processing. It offers a comprehensive set of algorithms for various tasks, including classification, clustering, recommendation, and pattern mining. Built on top of the Apache Hadoop ecosystem, Mahout leverages MapReduce and Spark to enable data processing on large-scale datasets. Apache Mahout(TM) is a distributed linear algebra framework and mathematically expressive Scala DSL designed to let mathematicians, statisticians, and data scientists quickly implement their own algorithms. Apache Spark is the recommended out-of-the-box distributed back-end or can be extended to other distributed backends. Matrix computations are a fundamental part of many scientific and engineering applications, including machine learning, computer vision, and data analysis. Apache Mahout is designed to handle large-scale data processing by leveraging the power of Hadoop and Spark. -
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SILCS
SilcsBio
Site-Identification by Ligand Competitive Saturation (SILCS) generates 3D maps (FragMaps) of interaction patterns for chemical functional groups with your target molecule. Site-Identification by Ligand Competitive Saturation (SILCS) generates 3D maps (FragMaps) of interaction patterns for chemical functional groups with your target molecule. SILCS reveals intricacies of dynamics and provides tools to optimize ligand scaffolds using qualitative and quantitative binding pockets insights allowing more rapid and effective drug design. SILCS uses multiple small molecule probes with various functional groups, explicit solvent modeling, and target molecule flexibility to perform protein target mapping. Visualize favorable interactions with the target macromolecule. Gain insights to design better ligands with optimally placed functional groups. -
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Chemaxon
Chemaxon
Working alongside both our in-house chemists and biologists, and our clients, we build products that deliver outstanding performance and scientific understanding. Chemaxon's product portfolio offers out-of-the-box solutions for scientists, back-end tools for IT professionals, components to add extra functionality, and integrations to make our technology available from 3rd party software like Microsoft Excel or KNIME. Trusted by over one million active users, Chemaxon is renowned for industry-leading software supporting scientific discovery with calculation, search and drawing tools. Our applications are widely used in life sciences R&D and education. We work with a variety of industries, counting most major pharmaceutical companies among our clients. Our offices are located in Budapest, Basel, Boston and San Diego, with distributors around the world. -
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BIOVIA ONE Lab
Dassault Systèmes
BIOVIA ONE Lab is a comprehensive laboratory informatics solution designed to streamline workflows, enhance collaboration, and accelerate research across various scientific domains. It provides a unified environment for managing all laboratory data and processes, enabling scientists to make better decisions faster. ONE Lab is leveraged by companies across multiple industries, including Life Sciences, Consumer Packaged Goods, Energy & Materials, and more. It can be deployed across Research, Development, and QA/QC, with the flexibility to meet the specific needs of scientists in each domain. It manages samples, experiments, data, inventory, equipment, and workflows, integrating with a wide range of laboratory instruments and software to connect existing systems and data seamlessly. ONE Lab removes artificial barriers between ELN, LIMS, LES, equipment integration, and inventory management by employing a single data model across all functional areas. -
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HeyScience
HeyScience
Finding, reading, and analyzing every relevant scientific research article can quickly turn into a time-consuming, tedious task. Designed by fellow academics, our AI-powered scientific research assistant lets you focus on what you love doing most: conducting research. Stay current with an overview of what researchers in your field are working on, familiarize yourself with a specific scientist’s contributions, and assess the possibility of future collaborations. Conduct a month’s worth of literature research in a few minutes. Search and sort through millions of papers across all academic fields to find relevant knowledge in one click. Read a short, simplified summary of scientific articles and grasp key concepts and findings within minutes. Leverage our dedicated AI-reviewer for instant feedback on your manuscript prior to conference or journal submission. -
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LiveDesign
Schrödinger
LiveDesign is an enterprise informatics platform that enables teams to rapidly advance drug discovery projects by collaborating, designing, experimenting, analyzing, tracking, and reporting in a centralized platform. Capture ideas alongside experimental and modeling data. Create and store new virtual compounds in a centralized database, evaluate through advanced models, and prioritize new designs. Integrate biological data and model results across federated corporate databases, apply sophisticated cheminformatics to analyze all data at once, and progress compounds faster. Drive predictions and designs using advanced physics-based methods paired with machine learning techniques to rapidly improve prediction accuracy. Work together with remote team members in real-time. Share ideas, test, revise, and advance chemical series without losing track of your work. -
43
nuVerve
Rheolution
NuVerve is revolutionizing the way scientists work with data through its collaborative SaaS platform, offering Scientific Data Intelligence that empowers researchers across disciplines. With NuVerve, scientists gain access to a comprehensive suite of easy-to-use features designed to streamline data structuring, enable custom analyses, and facilitate the automatic generation of reports. By leveraging NuVerve's intuitive interface, researchers can efficiently organize and manipulate their data, allowing for more effective exploration and interpretation. Whether working with large datasets or complex experimental results, NuVerve provides the tools necessary to unlock insights and accelerate scientific discovery. Priced at an affordable $75 per month, NuVerve is accessible to scientists at all stages of their careers, from students and early-career researchers to seasoned professionals. Its collaborative nature fosters teamwork and knowledge sharing, facilitating collaboration bothStarting Price: $75/month -
44
CellPort Cell Culture Suite
CellPort Software
CellPort is a comprehensive and innovative SaaS lab management platform that caters specifically to the needs of cell culture, passaging, line development, characterization, manufacturing, and banking.From managing cell cultures and passaging protocols to facilitating cell line development and characterization processes, CellPort provides a centralized hub for all aspects of cell-based research. Built on a foundation of scientific expertise and industry best practices, CellPort is continuously updated to include the latest advancements in lab technology and research methods. Our team of scientists is dedicated to ensuring that CellPort remains at the forefront of innovation, empowering researchers to stay ahead of the curve in their respective fields. With its comprehensive features, user-friendly interface, and commitment to excellence, CellPort is the ideal solution for laboratories seeking to optimize their operations, enhance collaboration, and drive scientific progress. -
45
ExoMatter
ExoMatter
The ExoMatter Platform for Materials R&D offers easily searchable, AI-enriched data for scientific materials screening. Searching simultaneously by chemical, physical, mechanical, sustainability and cost properties, ExoMatter identifies the most viable candidates for any product, and empowers scientists to run custom simulations with them. Designed by material scientists for material scientists, ExoMatter enables the focus on innovative, cost-effective inorganic material candidates for any product, allows efficiency in the lab and prepares the ground for a sustainable world. Founded in 2022 as a spin-off from the German Aerospace Center, ExoMatter has worked with leading companies like Bosch Siemens Hausgeräte (BSH), Infineon, and Airbus. -
46
Opscidia
Opscidia
Opscidia is a collaborative platform that brings all the scientific and technological information. It is a scientific hub based on the latest AI technologies with multiple monitoring features to view the best scientific information in a few clicks. Scientific and technological monitoring is a time-consuming process, but essential for innovation. Opscidia has taken up the challenge of offering the best scientific information in a few clicks. Opscidia's scientific hub allows businesses to optimize monitoring time so that teams can invest more in R&D projects, client deliverables, and daily monitoring tasks. The features of the Opscidia platform include: - Identify emerging concepts - Measure scientific trends related to a product or a technology - Write scientific reports faster thanks to artificial intelligence - Collaborate and share scientific information -
47
ADME Suite
ACD/Labs
Predict absorption, distribution, metabolism, and excretion (ADME) properties from chemical structure. This collection of high-quality calculations of pharmacokinetic properties supports high-throughput screening of libraries, provides insights into pharmacological effects, and can help assure that products are safe for human use. -
48
Absolv
ACD/Labs
Calculate Abraham Solvation Parameters and various solvation-related properties of solutes, directly from chemical structure. -
49
FutureHouse
FutureHouse
FutureHouse is a nonprofit AI research lab focused on automating scientific discovery in biology and other complex sciences. FutureHouse features superintelligent AI agents designed to assist scientists in accelerating research processes. It is optimized for retrieving and summarizing information from scientific literature, achieving state-of-the-art performance on benchmarks like RAG-QA Arena's science benchmark. It employs an agentic approach, allowing for iterative query expansion, LLM re-ranking, contextual summarization, and document citation traversal to enhance retrieval accuracy. FutureHouse also offers a framework for training language agents on challenging scientific tasks, enabling agents to perform tasks such as protein engineering, literature summarization, and molecular cloning. Their LAB-Bench benchmark evaluates language models on biology research tasks, including information extraction, database retrieval, etc. -
50
Swiss-PdbViewer
Swiss-PdbViewer
Swiss-PdbViewer (aka DeepView) is an application that provides a user-friendly interface allowing to analysis of several proteins at the same time. The proteins can be superimposed in order to deduce structural alignments and compare their active sites or any other relevant parts. Amino acid mutations, H-bonds, angles, and distances between atoms are easy to obtain thanks to the intuitive graphic and menu interface. Swiss-PdbViewer (aka DeepView) has been developed since 1994 by Nicolas Guex. Swiss-PdbViewer was initially tightly linked to SWISS-MODEL, an automated homology modeling server developed within the Swiss Institute of Bioinformatics (SIB) at the Structural Bioinformatics Group at the Biozentrum in Basel. However, the SWISS-MODEL web interface evolved to a point where it is now possible to use it directly for advanced modeling. Maintaining a direct interface with Swiss-PdbViewer is too complex and no longer supported.
