J Chem Inf Model - DiSCuS: an open platform for (not only) virtual screening results management.

Tópicos

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Resumo

DiSCuS, a "Database System for Compound Selection", has been developed. The primary goal of DiSCuS is to aid researchers in the steps subsequent to generating high-throughput virtual screening (HTVS) results, such as selection of compounds for further study, purchase, or synthesis. To do so, DiSCuS provides (1) a storage facility for ligand-receptor complexes (generated with external programs), (2) a number of tools for validating these complexes, such as scoring functions, potential energy contributions, and med-chem features with ligand similarity estimates, and (3) powerful searching and filtering options with logical operators. DiSCuS supports multiple receptor targets for a single ligand, so it can be used either to evaluate different variants of an active site or for selectivity studies. DiSCuS documentation, installation instructions, and source code can be found at http://discus.ibb.waw.pl .

Resumo Limpo

discus databas system compound select develop primari goal discus aid research step subsequ generat highthroughput virtual screen htvs result select compound studi purchas synthesi discus provid storag facil ligandreceptor complex generat extern program number tool valid complex score function potenti energi contribut medchem featur ligand similar estim power search filter option logic oper discus support multipl receptor target singl ligand can use either evalu differ variant activ site select studi discus document instal instruct sourc code can found httpdiscusibbwawpl

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