TECHNIQUES AND ALGORITHMS FOR STRUCTURE-BASED VIRTUAL SCREENING (SBVS): AN OVERVIEW-Reference-Cited by-同舟云学术

TECHNIQUES AND ALGORITHMS FOR STRUCTURE-BASED VIRTUAL SCREENING (SBVS): AN OVERVIEW

Published:2024-01-28 Issue:01 Volume:61 Page:7-17
ISSN:0019-462X
Container-title:INDIAN DRUGS
language:
Short-container-title:IND. DRU.

Author:

,Rao Raksha K.,Chaudhari Somdatta Y., ,Jadhav Shailaja B., ,Chaudhari Pravin D., ,Yedake Ujwala B.,

Abstract

Today, the world of science is constantly challenged with new genomics, which in turn is responsible for new disease-causing targets. Hence, there is a need for developing drugs acting against such targets. Computational methods are proving to be a mainstay in the drug discovery process, mainly through virtual screening. This review discusses about the recent advancements in structure-based drug design with reference to Virtual Screening along with its procedures from ligand preparation and protein preparation, docking, scoring function, databases, and virtual (VS) algorithms. Application of Structure-based VS in combination with other virtual screening techniques has also been highlighted in this review.

Publisher

Indian Drug Manufacturers' Association (IDMA)

Link

https://www.indiandrugsonline.org//download/January_2024_61_1_7-17.pdf

Reference111 articles.

1. 1. Blundell TL, Jhoti H and Abell C.: High-throughput crystallography for Lead Discovery in Drug Design, Nat Rev Drug Discov., 2002, 1(1), 45-54.

2. 2. Ghosh S., Nie A., An Jing and Huang Z.: Structure-based virtual screening of chemical libraries for drug discovery, Curr Opin Chem Biol., 2006, 10(3), 194-202.

3. 3. Jain AN: Surflex: fully automatic flexible molecular docking using a molecular similarity-based search engine, J Med Chem., 2003, 46(4), 499-511.

4. 4. Hongjian Li, Kam-Heung Sze, Gang Lu, Pedro J. and Ballester.: Machine-learning scoring functions for structure-based virtual screening, Wiley Interdiscip. Rev. Comput. Mol. Sci., 2021, 11(1), 1-21.

5. 5. Cheng T., Li Q., Zhou Z., Wang Y. and Bryant SH.: Structure-based virtual screening for drug discovery: a problem-centric review, AAPS J., 2012, 14(1), 133-41.