Virtual screening for HIV protease inhibitors: a comparison of AutoDock 4 and Vina.
PLoS One
; 5(8): e11955, 2010 Aug 04.
Article
in En
| MEDLINE
| ID: mdl-20694138
ABSTRACT
BACKGROUND:
The AutoDock family of software has been widely used in protein-ligand docking research. This study compares AutoDock 4 and AutoDock Vina in the context of virtual screening by using these programs to select compounds active against HIV protease. METHODOLOGY/PRINCIPALFINDINGS:
Both programs were used to rank the members of two chemical libraries, each containing experimentally verified binders to HIV protease. In the case of the NCI Diversity Set II, both AutoDock 4 and Vina were able to select active compounds significantly better than random (AUC = 0.69 and 0.68, respectively; p<0.001). The binding energy predictions were highly correlated in this case, with r = 0.63 and iota = 0.82. For a set of larger, more flexible compounds from the Directory of Universal Decoys, the binding energy predictions were not correlated, and only Vina was able to rank compounds significantly better than random. CONCLUSIONS/SIGNIFICANCE:
In ranking smaller molecules with few rotatable bonds, AutoDock 4 and Vina were equally capable, though both exhibited a size-related bias in scoring. However, as Vina executes more quickly and is able to more accurately rank larger molecules, researchers should look to it first when undertaking a virtual screen.
Full text:
1
Database:
MEDLINE
Main subject:
User-Computer Interface
/
Software
/
HIV Protease
/
HIV Protease Inhibitors
/
Drug Evaluation, Preclinical
Type of study:
Diagnostic_studies
/
Prognostic_studies
/
Screening_studies
Country/Region as subject:
America do norte
Language:
En
Journal:
PLoS One
Year:
2010
Type:
Article
Affiliation country:
United States