duringprotein-liganddocking.PDFVIP

Sampling experimentally observed ring conformations during protein-ligand docking Aim Ring structures commonly form the core of small molecule drugs and biological substrates. The problem of exploring conformational space of flexible rings in protein-ligand docking is examined using the program GOLD. Introduction Successful protein-ligand docking depends upon two factors: exhaustive exploration of search space and effective scoring. In this case study we explore th