title: DiSCuS: an open platform for (not only) virtual screening results management.
abstract: 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 .
authors.affiliation: Institute of Biochemistry and Biophysics PAS , Pawińskiego 5a, 02-106 Warsaw, Poland.
authors.forename: Maciej
authors.initials: M
authors.lastname: Wójcikowski
authors.forename: Piotr
authors.initials: P
authors.lastname: Zielenkiewicz
authors.forename: Paweł
authors.initials: P
authors.lastname: Siedlecki
mesh_terms: D001665:Binding Sites; D019295:Computational Biology; D003198:Computer Simulation; D055808:Drug Discovery / Q000379:methods / Q000706:statistics & numerical data; D004353:Drug Evaluation, Preclinical / Q000379:methods* / Q000706:statistics & numerical data; D057166:High-Throughput Screening Assays / Q000379:methods* / Q000706:statistics & numerical data; D008024:Ligands; D008958:Models, Molecular; D012984:Software; D014584:User-Computer Interface
chemical_list: D008024:Ligands