A hybrid machine learning framework leveraging biophysicochemical insights for scalable discovery of protein-ligand interactions
Achal Ajeet Rayakar, Chaitanya Kumar Jaladanki, Qunxiang Ong, Bin Tan, Junjun Chen, Alicia Qian Ler Tan, Ler Ting Rachel Lim, Navita Kohaal, Yu Chen, Jun Wang, Weiping Han, Jiancheng Hu, Hwee Kuan Lee, Hao Ming Fan
The paper introduces a hybrid machine learning framework that improves protein-ligand interaction prediction by combining biophysicochemical insights with large-scale representations, achieving faster and more accurate virtual screening.
bioRxiv · Mar 16, 2025 · PreprintBioinformatics