Neural-Network Scoring Functions Identify Structurally Novel Estrogen-Receptor Ligands.

ABSTRACT: The magnitude of the investment required to bring a drug to the market hinders medical progress, requiring hundreds of millions of dollars and years of research and development. Any innovation that improves the efficiency of the drug-discovery process has the potential to accelerate the delivery of new treatments to countless patients in need. "Virtual screening," wherein molecules are first tested in silico in order to prioritize compounds for subsequent experimental testing, is one such innovation. Although the traditional scoring functions used in virtual screens have proven useful, improved accuracy requires novel approaches. In the current work, we use the estrogen receptor to demonstrate that neural networks are adept at identifying structurally novel small molecules that bind to a s

SUBMITTER: Durrant JD 

PROVIDER: S-EPMC4780411 | biostudies-literature | 2015 Sep

REPOSITORIES: biostudies-literature