Computer-aided molecular design benefits from the integration of two complementary approaches: machine learning and first-principles simulation. Mohr (B. Mohr, K. Shmilovich, I. S. Kleinwächter, D. Schneider, A. L. Ferguson and T. Bereau, , 2022, , 4498-4511, https://pubs.rsc.org/en/content/articlelanding/2022/sc/d2sc00116k) demonstrated the discovery of a cardiolipin-selective molecule the combination of coarse-grained molecular dynamics, alchemical free energy calculations, Bayesian optimization and interpretable regression to reveal design principles.
Download full-text PDF |
Source |
|---|---|
| http://www.ncbi.nlm.nih.gov/pmc/articles/PMC9297700 | PMC |
| http://dx.doi.org/10.1039/d2sc90130g | DOI Listing |
Publication Analysis
Top Keywords
machine learning
8
focus simulation
4
simulation machine
4
learning complementary
4
complementary tools
4
tools chemical
4
chemical space
4
space navigation
4
navigation computer-aided
4
computer-aided molecular
4
Similar Publications
Want AI Summaries of new PubMed Abstracts delivered to your In-box?
Enter search terms and have AI summaries delivered each week - change queries or unsubscribe any time!