Journal
JOURNAL OF MEDICINAL CHEMISTRY
Volume 44, Issue 7, Pages 1035-1042Publisher
AMER CHEMICAL SOC
DOI: 10.1021/jm0003992
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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.
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