Structure-based virtual screening of vast chemical space as a starting point for drug discovery.

Current opinion in structural biology
Authors
Abstract

Structure-based virtual screening aims to find molecules forming favorable interactions with a biological macromolecule using computational models of complexes. The recent surge of commercially available chemical space provides the opportunity to search for ligands of therapeutic targets among billions of compounds. This review offers a compact overview of structure-based virtual screens of vast chemical spaces, highlighting successful applications in early drug discovery for therapeutically important targets such as G protein-coupled receptors and viral enzymes. Emphasis is placed on strategies to explore ultra-large chemical libraries and synergies with emerging machine learning techniques. The current opportunities and future challenges of virtual screening are discussed, indicating that this approach will play an important role in the next-generation drug discovery pipeline.

Year of Publication
2024
Journal
Current opinion in structural biology
Volume
87
Pages
102829
Date Published
06/2024
ISSN
1879-033X
DOI
10.1016/j.sbi.2024.102829
PubMed ID
38848655
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