Detailed analysis of scoring functions for virtual screening.
We present a comprehensive study of the performance of fast scoring functions for library docking using the program FlexX as the docking engine. Four scoring functions, among them two recently developed knowledge-based potentials, are evaluated on seven target proteins whose binding sites represent a wide range of size, form, and polarity. The results of these calculations give valuable insight into strengths and weaknesses of current scoring functions. Furthermore, it is shown that a well-chosen combination of two of the tested scoring functions leads to a new, robust scoring scheme with superior performance in virtual screening.
Stahl
M
M
Molecular Design, Pharmaceutical Division, F. Hoffmann-La Roche AG, CH-4070 Basel, Switzerland. martin.stahl@roche.com
Rarey
M
M
D016208:Databases, Factual; D008024:Ligands; D008958:Models, Molecular; D011485:Protein Binding; D012984:Software
D008024:Ligands