Detailed Analysis of Scoring Functions for Virtual Screening
Journal of Medicinal Chemistry2001Vol. 44(7), pp. 1035–1042
Citations Over TimeTop 1% of 2001 papers
Abstract
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.
Related Papers
- → Comparison of Shape-Matching and Docking as Virtual Screening Tools(2006)1,004 cited
- → PLHINT: A knowledge-driven computational approach based on the intermolecular H bond interactions at the protein-ligand interface from docking solutions(2017)14 cited
- Virtual screening and docking on cardiovascular disease(2013)
- → Weaknesses and Strengths(2019)
- → An International Collaboration Strategy Based on the Scientific Strengths and Weaknesses in Security Domain(2022)