Prediction of cyclin-dependent kinase 2 inhibitor potency using the fragment molecular orbital method.

ABSTRACT:

Background

The reliable and robust estimation of ligand binding affinity continues to be a challenge in drug design. Many current methods rely on molecular mechanics (MM) calculations which do not fully explain complex molecular interactions. Full quantum mechanical (QM) computation of the electronic state of protein-ligand complexes has recently become possible by the latest advances in the development of linear-scaling QM methods such as the ab initio fragment molecular orbital (FMO) method. This approximate molecular orbital method is sufficiently fast that it can be incorporated into the development cycle during structure-based drug design for the reliable estimation of ligand binding affinity. Additionally, the FMO method can be combined with approximations for entropy and sol

SUBMITTER: Mazanetz MP 

PROVIDER: S-EPMC3032746 | biostudies-literature | 2011 Jan

REPOSITORIES: biostudies-literature