Benchmarking ligand-based virtual High-Throughput Screening with the PubChem database.

ABSTRACT: With the rapidly increasing availability of High-Throughput Screening (HTS) data in the public domain, such as the PubChem database, methods for ligand-based computer-aided drug discovery (LB-CADD) have the potential to accelerate and reduce the cost of probe development and drug discovery efforts in academia. We assemble nine data sets from realistic HTS campaigns representing major families of drug target proteins for benchmarking LB-CADD methods. Each data set is public domain through PubChem and carefully collated through confirmation screens validating active compounds. These data sets provide the foundation for benchmarking a new cheminformatics framework BCL::ChemInfo, which is freely available for non-commercial use. Quantitative structure activity relationship (QSAR) models are b

SUBMITTER: Butkiewicz M 

PROVIDER: S-EPMC3759399 | biostudies-literature | 2013 Jan

REPOSITORIES: biostudies-literature