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

Butkiewicz M, Lowe EW, Mueller R, Mendenhall JL, Teixeira PL, Weaver CD, Meiler J
Molecules. 2013 18 (1): 735-56

PMID: 23299552 · PMCID: PMC3759399 · DOI:10.3390/molecules18010735

MeSH Terms (17)

Algorithms Animals Area Under Curve Computer Simulation Databases, Chemical Decision Trees Drug Discovery High-Throughput Screening Assays Humans Inhibitory Concentration 50 Ligands Models, Chemical Neural Networks, Computer Quality Improvement Quantitative Structure-Activity Relationship ROC Curve Support Vector Machine

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