Chemical Computing Group Inc supply a cutting-edge suite for computational chemistry. The suite comprises of essential tools for cheminformatics, through to protein modelling and fragment- and structure-based modelling. There toolkit seamlessly integrates with KNIME for the data processing and analytics.
OpenEye provide a rich platform to rapidly identify small molecules of interest based on shape and electrostatics modeling. OpenEye also have a comprehensive suite of protein and ligand based toolkits allowing for custom tool development.
ChemAxon provides cheminformatics software platforms, applications and services to optimize the value of chemistry information in life science and other R&D. Our mission is to enable scientists to manage their chemical and related data via an intuitive, powerful and cost effective informatics tools, developed together with our customers and partners.
KNIME® Analytics Platform is the leading open solution for data-driven discovery. The easy-to-use environment allows you discover the potential hidden in your data, mine for fresh insights, or to forecast the future. KNIME is an easy-to-use environment which can be tailored for the novice and expert user alike. With a strong community of users from biology, chemistry, and analytics and more than 1000 modules, hundreds of ready-to-run examples, a comprehensive range of integrated tools, and the widest choice of advanced algorithms available, the KNIME Analytics Platform is the perfect toolbox for anyone serious about their data.
The RDKit is an open source cheminformatics toolkit providing a rich palette of functionality and methods for anyone serious about chemical data. RDKit has a seamless integration with KNIME and offers a chemical cartridge for PostgreSQL.