Pharmacology & ToxicologybioRxiv
AI-Assisted Chemical Probe Discovery for the Understudied Calcium-Calmodulin Dependent Kinase, PNCK
D. Essegian, V. Chavez, R. Khurshid…·S. C. Schürer
The paper develops small-molecule inhibitors for PNCK using homology modeling, machine learning, virtual screening, and molecular dynamics to enable further study of its role in cancer.
DOI 10.1371/journal.pcbi.1010263