Comparative evaluation of eight docking tools for docking and virtual screening accuracy
| Autor: | Esther Kellenberger, Pascal Muller, Jordi Rodrigo, Didier Rognan |
|---|---|
| Rok vydání: | 2004 |
| Předmět: |
Computer science
Herpesvirus 1 Human Computational biology Crystallography X-Ray Ligands Thymidine Kinase Biochemistry Comparative evaluation User-Computer Interface Viral Proteins Scoring functions for docking Structural Biology DOCK Computer Graphics Databases Protein Protein Structure Quaternary Molecular Biology Lead Finder Virtual screening fungi Libraries Digital Combinatorial chemistry Protein–ligand docking Docking (molecular) Drug Design Pose prediction Software |
| Zdroj: | Proteins: Structure, Function, and Bioinformatics. 57:225-242 |
| ISSN: | 0887-3585 |
| DOI: | 10.1002/prot.20149 |
| Popis: | Eight docking programs (DOCK, FLEXX, FRED, GLIDE, GOLD, SLIDE, SURFLEX, and QXP) that can be used for either single-ligand docking or database screening have been compared for their propensity to recover the X-ray pose of 100 small-molecular-weight ligands, and for their capac- ity to discriminate known inhibitors of an enzyme (thymidine kinase) from randomly chosen "drug- like" molecules. Interestingly, both properties are found to be correlated, since the tools showing the best docking accuracy (GLIDE, GOLD, and SUR- FLEX) are also the most successful in ranking known inhibitors in a virtual screening experiment. More- over, the current study pinpoints some physicochem- ical descriptors of either the ligand or its cognate protein-binding site that generally lead to docking/ scoring inaccuracies. Proteins 2004;57:225-242. © 2004 Wiley-Liss, Inc. |
| Databáze: | OpenAIRE |
| Externí odkaz: |
|
Plný text