DINC-ensemble: A web server for docking large ligands incrementally to an ensemble of receptor conformations.

ABSTRACT: Protein-ligand docking aids structure-based drug discovery by computationally modelling protein-ligand interactions. DINC (Docking INCrementally) is one approach to molecular docking that improved the docking of large ligands using a parallelized incremental meta-docking. Traditional docking tools, including DINC, explore the flexibility of the ligand in a single receptor binding pocket assuming limited flexibility of the receptor backbone. This simplifying assumption narrows down the docking search space but hinders successful docking for flexible receptors. DINC-Ensemble implicitly considers receptor backbone flexibility by running DINC docking in parallel on different receptor conformations. Inputs to DINC-Ensemble include (1) a ligand and (2) a list of different receptor conformations.

SUBMITTER: Conev A 

PROVIDER: S-EPMC12832082 | biostudies-literature | 2025 Aug

REPOSITORIES: biostudies-literature