Pharmacophore-based molecular docking to account for ligand flexibility.
Proteins
; 51(2): 172-88, 2003 May 01.
Article
em En
| MEDLINE
| ID: mdl-12660987
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.
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Base de dados:
MEDLINE
Assunto principal:
Algoritmos
/
Desenho de Fármacos
Idioma:
En
Ano de publicação:
2003
Tipo de documento:
Article