powerful ways of data generation and characterizationChemAxon’s Discovery Toolkit is a software suite, which implements expert knowledge, and provides robust, class-leading performance to computational and medicinal chemists, aiding the in silico drug discovery process. It covers aspects of design, assessment and analysis of custom virtual screening libraries, and will thus leverage well-founded decisions in lead identification and optimization. Download in JChem
Reactor allows the user to perform various multi-step virtual syntheses, using generic reaction equations and ChemAxon’s Chemical Terms scripting language. It serves as a tool to quickly explore chemical space, starting from fragment-based or small chemical compound libraries. Modes of operation include high-throughput combinatorial library generation, diverse library and scaffold generation, and metabolite enumeration. Reactor is ChemAxon’s virtual reaction enumeration engine. It is a powerful tool for mastering in silico combinatorial chemistry and virtual compound library design in drug discovery workflows.
Reactor ships with more than 200 atom-mapped reaction schemes for out-of-the-box virtual synthesis. Customisable reaction rules provide chemical intelligence towards creating synthetically feasible compounds. Learn more about Reactor »
Calculator Plugins are modules of ChemAxon’s Java-based Marvin and JChem cheminformatic platforms. They include a wide range of structure-based prediction tools to explore the physicochemical properties of chemical compounds (e.g. elemental analysis, pKa, logP, polarizability, conformers, etc.).
Through ChemAxon’s Chemical Terms scripting language, these plugins are organically integrated into lead discovery processes, providing easily accessible search and filter criteria for your databases. Learn more about Calculator Plugins »
ChemAxon’s Screen software suite provides tools for pharmacophore analysis and ligand-based high throughput virtual screening. Screen can be used during drug discovery and lead optimization to identify the most relevant molecules for docking studies and wet screening.
Screen implements a variety of different fingerprints (ChemAxon’s chemical fingerprint, Pharmacophore fingerprint, ECFP, FCFP), is aware of several different dissimilarity metrics, and can perform metrics optimization for chemical (2D) similarity searches. In addition to topology based screening, the Screen Suite offers tools for shape (3D) similarity searches of large molecular libraries. Learn more about Screen »
JKlustor is ChemAxon’s solution to explorative data mining in combinatorial chemistry and drug design processes, where a large number of chemical compounds need to be analyzed. It performs similarity- and structure-based clustering of compound libraries and focused sets and facilitates both hierarchical (e.g. Ward’s method) and non-hierarchical (e.g. K-means, Sphere exclusion, Jarvis-Patrick) approaches. JKlustor is a versatile tool, which can handle a variety of molecular fingerprints, common substructure measures and other chemical descriptor types.
Showing its versatility, Jklustor can handle a variety of molecular fingerprints, common substructure and other descriptor types. Learn more about JKlustor »