High-Quality Conformer Generation with CONFORGE: Algorithm and Performance Assessment.

ABSTRACT: Knowledge of the putative bound-state conformation of a molecule is an essential prerequisite for the successful application of many computer-aided drug design methods that aim to assess or predict its capability to bind to a particular target receptor. An established approach to predict bioactive conformers in the absence of receptor structure information is to sample the low-energy conformational space of the investigated molecules and derive representative conformer ensembles that can be expected to comprise members closely resembling possible bound-state ligand conformations. The high relevance of such conformer generation functionality led to the development of a wide panel of dedicated commercial and open-source software tools throughout the last decades. Several published benchmarki

SUBMITTER: Seidel T 

PROVIDER: S-EPMC10498443 | biostudies-literature | 2023 Sep

REPOSITORIES: biostudies-literature