Decoys Selection in Benchmarking Datasets: Overview and Perspectives.

ABSTRACT: Virtual Screening (VS) is designed to prospectively help identifying potential hits, i.e., compounds capable of interacting with a given target and potentially modulate its activity, out of large compound collections. Among the variety of methodologies, it is crucial to select the protocol that is the most adapted to the query/target system under study and that yields the most reliable output. To this aim, the performance of VS methods is commonly evaluated and compared by computing their ability to retrieve active compounds in benchmarking datasets. The benchmarking datasets contain a subset of known active compounds together with a subset of decoys, i.e., assumed non-active molecules. The composition of both the active and the decoy compounds subsets is critical to limit the biases in th

SUBMITTER: Reau M 

PROVIDER: S-EPMC5787549 | biostudies-literature | 2018

REPOSITORIES: biostudies-literature