| Autor: |
Crisman TJ; Department of Life Science Informatics, B-IT, LIMES Program Unit Chemical Biology and Medicinal Chemistry, Rheinische Friedrich-Wilhelms-Universitat, Dahlmannstrasse 2, Bonn, Germany., Sisay MT, Bajorath J |
| Jazyk: |
angličtina |
| Zdroj: |
Journal of chemical information and modeling [J Chem Inf Model] 2008 Oct; Vol. 48 (10), pp. 1955-64. Date of Electronic Publication: 2008 Sep 27. |
| DOI: |
10.1021/ci800229q |
| Abstrakt: |
A methodology is introduced to assign energy-based scores to two-dimensional (2D) structural features based on three-dimensional (3D) ligand-target interaction information and utilize interaction-annotated features in virtual screening. Database molecules containing such fragments are assigned cumulative scores that serve as a measure of similarity to active reference compounds. The Interaction Annotated Structural Features (IASF) method is applied to mine five high-throughput screening (HTS) data sets and often identifies more hits than conventional fragment-based similarity searching or ligand-protein docking. |
| Databáze: |
MEDLINE |
| Externí odkaz: |
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