Jason B Cross
Affiliation: Cubist Pharmaceuticals
- Comparison of several molecular docking programs: pose prediction and virtual screening accuracyJason B Cross
Wyeth Research, Chemical Sciences, Collegeville, Pennsylvania 19426, USA
J Chem Inf Model 49:1455-74. 2009..Modifying basic parameters in the software was shown to have a significant effect on docking and virtual screening results, suggesting that expert knowledge is critical for optimizing the accuracy of these methods...
- GARD: a Generally Applicable Replacement for RMSDJ Christian Baber
Chemical Sciences, Wyeth Research, Cambridge, MA 02140, USA
J Chem Inf Model 49:1889-900. 2009..Rmsd and GARD are compared in their ability to assess docking software and multiple examples of the use of GARD to rescue essentially correct poses with a high rmsd are presented...
- Using a homology model of cytochrome P450 2D6 to predict substrate site of metabolismRayomand J Unwalla
Chemical Sciences, Wyeth Research, S 2421, 500 Arcola Road, Collegeville, PA 19426, USA
J Comput Aided Mol Des 24:237-56. 2010..In addition, analysis of these binding modes enabled us to rationalize the typical hydroxylation and O-demethylation reactions catalyzed by CYP2D6 as well as the less common N-dealkylation...
- Biased retrieval of chemical series in receptor-based virtual screeningNatasja Brooijmans
Wyeth Research, Chemical Sciences, 401 N Middletown Road, Pearl River, NY 10965, USA
J Comput Aided Mol Des 24:1053-62. 2010..Virtual screening validation studies could thus benefit from including cluster-based analyses to assess enrichment of diverse chemotypes...