Structure and dynamics in drug discovery
The roles of computing in structure-based drug discovery are considered, from early studies based on some of the first experimental structures of enzyme-inhibitor complexes, through the use of advanced molecular dynamics simulations and machine learning methods. This perspective aims to explore the history, current trends, and future directions of these methodologies.
Authors
- J. Andrew McCammon (ORCID: https://orcid.org/0000-0003-3065-1456)
- Haixin Wei (ORCID: https://orcid.org/0000-0002-0954-4560)
Institutions
- University of California San Diego (US)
Publication Details
- Journal
- npj Drug Discovery.
- Published
- 2024-11-07
- DOI
- https://doi.org/10.1038/s44386-024-00001-2
- Citations
- 41
- Primary Topic
- Computational Drug Discovery Methods
- Type
- article
- Field-Weighted Citation Impact
- 14.82
Funders
- San Diego Supercomputer Center
- University of California, San Diego