Scoring ligand similarity in structure-based virtual screening

Scoring to identify high‐affinity compounds remains a challenge in virtual screening. On one hand, protein–ligand scoring focuses on weighting favorable and unfavorable interactions between the two molecules. Ligand‐based scoring, on the other hand, focuses on how well the shape and chemistry of eac...

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Veröffentlicht in:	Journal of molecular recognition 2009-07, Vol.22 (4), p.280-292
Hauptverfasser:	Zavodszky, Maria I., Rohatgi, Anjali, Van Voorst, Jeffrey R., Yan, Honggao, Kuhn, Leslie A.
Format:	Artikel
Sprache:	eng
Schlagworte:	affinity scoring Biological Assay docking Drug Evaluation, Preclinical - methods DrugScore Enzyme Inhibitors - analysis Enzyme Inhibitors - chemistry Enzyme Inhibitors - pharmacology EON GOLD score high-throughput screening Humans inhibitor discovery interaction fingerprints Ligands Models, Molecular National Cancer Institute (U.S.) Reference Standards Structure-Activity Relationship thrombin Thrombin - antagonists & inhibitors United States
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