Understanding impact sensitivity of energetic molecules by supervised machine learning
Machine learning models have been developed to rationalise correlations between molecular structure and sensitivity to initiation by mechanical impact for a data set of 485 energetic molecules.
Authors
- Karan D. Mohan
- Carole A. Morrison (ORCID: https://orcid.org/0000-0002-5489-7111)
- Sohan Seth (ORCID: https://orcid.org/0000-0002-7464-4752)
- Colin R. Pulham (ORCID: https://orcid.org/0000-0002-3689-9594)
- Heather M. Quayle (ORCID: https://orcid.org/0009-0002-1628-280X)
Institutions
- University of Edinburgh (GB)
Publication Details
- Journal
- Digital Discovery
- Published
- 2025-01-01
- DOI
- https://doi.org/10.1039/d5dd00357a
- Citations
- 4
- Primary Topic
- Computational Drug Discovery Methods
- Type
- article
- Field-Weighted Citation Impact
- 6.02