Virtual ligand screen

This novel class of PDF inhibitors was discovered through the high-throughput screening (HTS) and the virtual ligand screening (VLS) of over 10000 members of a library composed of molecules selected from DuPont s corporate collection, and designed to represent the broad diversity of bio-... 

Targeted Receptor-Based Virtual Ligand Screening... 

Klebe, G. (2006) Virtual ligand screening. Drug Discovery Today, 11, 580-594. 

Ekins, S., Mestres, J., Testa, B. In silico pharmacology for drug discovery methods for virtual ligand screening and profiling. Br. J. Pharmacol. 2007, 152, 9-20. 

Key Words Scoring functions virtual ligand screening computational dmg discovery. 

In the first study, Charifson and coworkers (16) performed virtual ligand screening on p38 MAP kinase, IMPDH, and HIV protease. For each of these targets, they chose 400 or more test compounds in three activity ranges, and... 

Villoutreix BO, Eudes R, Miteva MA (2009) Structure-based virtual ligand screening recent success stories. Comb Chem High Throughput Screen 12(10) 1000-1016... 

Klebe G. Virtual ligand screening strategies, perspectives and limitations. Drag Discov. Today 2006 11 580-594. 

Activity prediction, SCARE algorithm, Binding site, Virtual ligand screening... 

Totrov, M. and Abagyan, R. (1999) Derivation of sensitive discrimination potential for virtual ligand screening. In Proceedings of the Third Annual International Conference on Computational Molecular Biology, Association for Computing Machinery, Lyon. 

Villoutreix, B.O., Renault, N., Lagorce, D., Sperandio, O., Montes, M., and Miteva, M.A. (2007) Free resources to assist structure-based virtual ligand screening experiments. Current Protein ej Peptide Science, 8, 381—411. 

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