Performance evaluation of structure based and ligand based virtual screening methods on ten selected anti-cancer targets

Bioorganic & Medicinal Chemistry Letters
Thilagavathi Ramasamy, Chelliah Selvam

Abstract

Virtual screening has become an important tool in drug discovery process. Structure based and ligand based approaches are generally used in virtual screening process. To date, several benchmark sets for evaluating the performance of the virtual screening tool are available. In this study, our aim is to compare the performance of both structure based and ligand based virtual screening methods. Ten anti-cancer targets and their corresponding benchmark sets from 'Demanding Evaluation Kits for Objective In silico Screening' (DEKOIS) library were selected. X-ray crystal structures of protein-ligand complexes were selected based on their resolution. Openeye tools such as FRED, vROCS were used and the results were carefully analyzed. At EF1%, vROCS produced better results but at EF5% and EF10%, both FRED and ROCS produced almost similar results. It was noticed that the enrichment factor values were decreased while going from EF1% to EF5% and EF10% in many cases.

References

Jan 16, 2002·Drug Discovery Today·Gisbert Schneider, Hans-Joachim Böhm
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Citations

Jun 14, 2016·Computational and Structural Biotechnology Journal·Theodora KatsilaMinos-Timotheos Matsoukas
Apr 10, 2018·Journal of Molecular Recognition : JMR·Ramakrishna DumpatiUma Vuruputuri
Apr 2, 2019·Wiley Interdisciplinary Reviews. Nanomedicine and Nanobiotechnology·Yorley DuarteFernando González-Nilo
Oct 20, 2018·Current Computer-aided Drug Design·Javier Pérez-SianesFernando Díaz
Sep 12, 2018·Molecules : a Journal of Synthetic Chemistry and Natural Product Chemistry·Ke HanChengzhi Zhang
Aug 16, 2017·The Journal of Pharmacy and Pharmacology·Eman Shawky

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