Current Status of Computational Approaches for Small Molecule Drug Discovery

Current Status of Computational Approaches for Small Molecule Drug Discovery

Journal of Medicinal Chemistry

10.1021/acs.jmedchem.4c02462

https://doi.org/10.1021/acs.jmedchem.4c02462

Weijun Xu

drug discovery, genetics, Machine Learning, Molecular structure, small molecules

24 October 2024

Xu, W. (2024). Current Status of Computational Approaches for Small Molecule Drug Discovery. Journal of Medicinal Chemistry, 67(21), 18633–18636. https://doi.org/10.1021/acs.jmedchem.4c02462

2024 has been an exciting year for computational sciences, with the Nobel Prize in Physics awarded for “artificial neural network” and the Nobel Prize in Chemistry presented for “protein structure prediction and design”. Given the rapid advancements in Computer-Aided Drug Design (CADD) and Artificial Intelligence in Drug Discovery (AIDD), a document summarizing their current standing and future directions would be timely and relevant to the readership of Journal of Medicinal Chemistry. This piece of commentary aims to highlight recent developments, key challenges, and potential synergies between these fields, contributing to ongoing discussions in the literature and scientific blogs.

Publisher Copyright

This research is supported by core funding from: Experimental Drug Development Centre
Grant Reference no. : NA

This document is the Accepted Manuscript version of a Published Work that appeared in final form in Journal of Medicinal Chemistry, copyright © American Chemical Society after peer review and technical editing by the publisher. To access the final edited and published work see 10.1021/acs.jmedchem.4c02462.

https://oar.a-star.edu.sg/communities-collections/articles/22256

0022-2623
1520-4804

Experimental Drug Development Centre