Pharmacophore-based molecular docking to account for ligand flexibility |
| |
Authors: | Joseph-McCarthy Diane Thomas Bert E Belmarsh Michael Moustakas Demetri Alvarez Juan C |
| |
Institution: | Wyeth Research, Biological Chemistry Department, Cambridge, Massachusetts 02140, USA. djoseph@wyeth.com |
| |
Abstract: | Rapid computational mining of large 3D molecular databases is central to generating new drug leads. Accurate virtual screening of large 3D molecular databases requires consideration of the conformational flexibility of the ligand molecules. Ligand flexibility can be included without prohibitively increasing the search time by docking ensembles of precomputed conformers from a conformationally expanded database. A pharmacophore-based docking method whereby conformers of the same or different molecules are overlaid by their largest 3D pharmacophore and simultaneously docked by partial matches to that pharmacophore is presented. The method is implemented in DOCK 4.0. |
| |
Keywords: | virtual screening database searching PhDOCK pharmacophoric ensembles |
本文献已被 PubMed 等数据库收录! |