Sam Z. Grinter

TL;DR: Three basic types of scoring functions (force-field, empirical, and knowledge-based) and the consensus scoring technique that are used for protein-ligand docking are reviewed and a discussion of the challenges faced by existing scoring functions and possible future directions for developing improved scoring functions is discussed.

TL;DR: This review introduces the protein-ligand docking methods used for structure-based drug design and other biological applications, and discusses the fundamental challenges facing these methods and some of the current methodological topics of interest.

TL;DR: The first stage results of an inverse-docking study which seeks to identify potential direct targets of PRIMA-1 are presented, and OSC, a known potent OSC inhibitor, is shown as a potent agent in killing human breast cancer cells.

TL;DR: This study showed that the two new scoring functions developed from the larger training set yielded significantly improved performance in binding mode predictions, and suggested the development of protein-family-dependent scoring functions for accurate binding affinity prediction.

TL;DR: A statistical mechanics‐based approach to empirically consider the effect of orientational entropy in protein–protein binding prediction by globally sample the possible binding orientations based on a simple shape‐complementarity scoring function using an FFT‐type docking method.