POT-DMC: A virtual screening method for the identification of potent hits.
A method for ligand-based virtual screening (LBVS), dynamic mapping of consensus positions (DMC), has been extended to take different potency levels of template compounds into account. This potency scaling technique is designed to tune search calculations toward the detection of increasingly potent hits. LBVS analysis of three different compound classes confirmed the ability of potency-scaled DMC (POT-DMC) to identify active database compounds with higher potency than conventional calculations.
Godden
Jeffrey W
JW
Albany Molecular Research-Bothell Research Center (AMRI-BRC), 18804 North Creek Parkway, Bothell, Washington 98011, USA.
Stahura
Florence L
FL
Bajorath
Jürgen
J
D065100:CCR5 Receptor Antagonists; D016208:Databases, Factual; D007987:Gonadotropin-Releasing Hormone / Q000819:agonists* / Q000737:chemistry; D021281:Quantitative Structure-Activity Relationship; D019713:Receptors, CCR5 / Q000737:chemistry; D044406:Receptors, Serotonin, 5-HT3 / Q000737:chemistry; D058827:Serotonin 5-HT3 Receptor Agonists
D065100:CCR5 Receptor Antagonists; D019713:Receptors, CCR5; D044406:Receptors, Serotonin, 5-HT3; D058827:Serotonin 5-HT3 Receptor Agonists; D007987:Gonadotropin-Releasing Hormone