Combinatorial library software tools | Drug discovery data analysis
Advances in virtual screening have created new channels for expediting the process of discovering novel drugs. Of particular relevance and interest are in silico techniques that enable the enumeration of combinatorial chemical libraries, generation of 3D coordinates and assessment of their propensity for drug-likeness.
Performs combinatorial library design. CCLab is composed of five modules: (1) Input module parses parameters from the input file, (2) CCLib module assembles the fragments into molecules and builds libraries on line, (3) CCScore module evaluates multiple properties of the libraries, (4) MOGA module executes optimization with the multi-objective genetic algorithm and (5) the main module integrates the modules above, performs the iterations of optimization and collects the output information during the library design process.
Performs many click-chemistry reactions in silico. AutoClickChem can be used to produce large combinatorial libraries of compound models for use in virtual screens. It can predict ligands that can be easily synthesized for subsequent testing in biochemical assays. The tool mimics the azide-alkyne Huisgen cycloaddition, a representative reaction that has been called the ‘‘cream of the crop’’ of click chemistry. It facilitates interactions between computational and synthetic chemists.
Allows users to search and compare chemicals databases. ChemCom matches chemical similarities by using the Tanimoto similarity score and four implemented algorithms. Each query can be stored accompanied by its specific parameters, reused and shared. Besides, the software allows one to run searches from a database indexed by user.