Equilibrium and non-equilibrium thermodynamics in drug repurposing: Machine learning-guided discovery of high-affinity WEE1 kinase inhibitors.
Saved in:
| Title: | Equilibrium and non-equilibrium thermodynamics in drug repurposing: Machine learning-guided discovery of high-affinity WEE1 kinase inhibitors. |
|---|---|
| Authors: | Arulsamy S; Department of Pharmaceutical Chemistry, School of Pharmaceutical Sciences, Lovely Professional University, Phagwara, Punjab, 144411, India., Chanda T; Department of Bioinformatics, University of Hyderabad, Hyderabad, 500002, India., Khan WA; Department of Biotechnology, School of Biosciences and Bioengineering, Lovely Professional University, Phagwara, Punjab, 144411, India., Sharma S; Department of Pharmaceutical Chemistry, School of Pharmaceutical Sciences, Lovely Professional University, Phagwara, Punjab, 144411, India., Kumar V; Department of Pharmaceutical Chemistry, School of Pharmaceutical Sciences, Lovely Professional University, Phagwara, Punjab, 144411, India. Electronic address: vankteshkumar555@hotmail.com. |
| Source: | Journal of molecular graphics & modelling [J Mol Graph Model] 2026 Jul; Vol. 146, pp. 109447. Date of Electronic Publication: 2026 May 17. |
| Publication Type: | Journal Article |
| Journal Info: | Publisher: Elsevier Science, Inc Country of Publication: United States NLM ID: 9716237 Publication Model: Print-Electronic Cited Medium: Internet ISSN: 1873-4243 (Electronic) Linking ISSN: 10933263 NLM ISO Abbreviation: J Mol Graph Model Subsets: MEDLINE |
| Database: | MEDLINE Ultimate |
| ISSN: | 1873-4243 |
|---|---|
| DOI: | 10.1016/j.jmgm.2026.109447 |
