Frog: a FRee Online druG 3D conformation generator

摘要: In silico screening methods based on the 3D structures of ligands or proteins have become an essential tool to facilitate drug discovery process. To achieve such process, small chemical compounds be generated. addition, for ligand-based computations hierarchical structure-based projects involving a rigid-body docking step, it is necessary generate multi-conformer models each input ligand increase efficiency search. However, most academic commercial compound collections are delivered in 1D SMILES (simplified molecular line entry system) format 2D SDF (structure data file), highlighting need free 1D/2D structure generators. Frog on-line service aimed at generating conformations drug-like starting from their descriptions. Given atomic constitution molecules and connectivity information, can identify different unambiguous isomers corresponding compound, single multiple low-to-medium energy conformations, using assembly process that does not presently consider ring flexibility. Tests show able bioactive close those observed crystallographic complexes. accessed http://bioserv.rpbs.jussieu.fr/Frog.html.