VSDC: a method to improve early recognition in virtual screening when limited experimental resources are available.

ABSTRACT:

Background

In drug design, one may be confronted to the problem of finding hits for targets for which no small inhibiting molecules are known and only low-throughput experiments are available (like ITC or NMR studies), two common difficulties encountered in a typical academic setting. Using a virtual screening strategy like docking can alleviate some of the problems and save a considerable amount of time by selecting only top-ranking molecules, but only if the method is very efficient, i.e. when a good proportion of actives are found in the 1-10 % best ranked molecules.

Results

The use of several programs (in our study, Gold, Surflex, FlexX and Glide were considered) shows a divergence of the results, which presents a difficulty in guiding the experiments. To overcome this d

SUBMITTER: Chaput L 

PROVIDER: S-EPMC4722699 | biostudies-literature | 2016

REPOSITORIES: biostudies-literature