Functionality and parameterisation to generate, filter and analyse new structures and screening data. Including Marvin, Calculator Plugins, Reactor, JKlustor, Screen, Fragmenter and Workflow integration.
ChemAxon’s discovery toolkits enable computational and medicinal chemists to build and tune high performance, flexible informatics processes for structure visualisation, property prediction, virtual synthesis, screening and drug design. We use innovative approaches, ongoing user driven development and our broad cheminformatics technology base to give researchers class leading performance and control to create more robust discovery processes and improve discovery decision making.
Marvin is a collection of tools for drawing, displaying and characterising chemical structures, reactions and queries. It is chemically intelligent, with a wide file format support, discrete structure checking/fixing as well as generating and displaying structure based prediction results. The Marvin family includes MarvinSketch (editor), MarvinView (structure and data viewer) and MarvinSpace (high performance 3D structure and macro-molecule visualisation).
Calculator Plugins are structure based prediction tools for small molecules covering a range of properties including logP, logD, pKa, conformers, 3D alignment and hundreds of other properties. Calculator Plugin results can be manipulated using ChemAxon’s Chemical Terms language to combine results and mathematical functions to produce arguments, such as Lipinski and lead likeness.
Reactor is the virtual reaction engine of ChemAxon’s JChem technology. It supports "smart" reactions (generic reaction equations combined with reaction rules) generating chemically feasible products with specified predicted properties. ChemAxon’s generic reaction library can be loaded and easily modified by users to add resolution and further improve the feasibility of reaction products. Reactor is available through API, command line, Web Services, JChem Cartridge and a standalone application.
JKlustor is a collection of tools for clustering, diversity calculations and library comparisons based on molecular fingerprints and other descriptors including pharmacophore fingerprints, BCUT, scalar and others. JKlustor performs similarity and structure based clustering of compound libraries and focused sets and uses various hierarchical and non-hierarchical methods including Maximum common structure (MCS), Jarvis Patrick and Ward and Sphere exclusion.
Screen is a virtual screening tool for high throughput virtual screening of compound libraries using similarity comparisons by various molecular descriptors. It includes many descriptors and fingerprints including pharmacophore, ECFP, FCFP-like and chemical fingerprints. Screen lets the user define and combine any number of descriptors to build a hypothesis to predict pharmacophores and distinguish between active and inactive hits. Screen also includes an optimiser to find the "best" screening metrics and parameter sets.
Fragmenter uses RECAP and other methods to create fragments according to defined breakage rules. Fragmenter is useful in fragment based discovery approaches, for decomposing compounds (R-group) to identify common scaffolds and to identify key fragments responsible for high or low activity of an active compound family. Fragmenter includes a pre-built fragmentation rule set and users can tune or build new rules directly using SMARTS.
Beyond integration within your platform there are nodes and connection components to ChemAxon functionality from your favourite process and analysis workflow tools.
All ChemAxon’s technology is built to work together so processes can be developed and deployed over the enterprise by using the toolkits in custom web pages and applications or within ChemAxon’s desktop appliactions. The core funcitonality remains the same so the user experience, performance and results are consistent.
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