Deep Learning of CYP450 Binding of Small Molecules by Quantum Information

10.4231/SCF2-QJ02

Koushiki Basu , Nicholas Huls , Shan Lu , Tonglei Li

11/06/2024

We implemented the Manifold Embedding of Molecular Surface approach, which retains the quantum mechanical characteristics of molecules, to predict a drug's likelihood of binding to cytochrome P450 enzymes by deep learning.

deep learning Informatics Machine Learning Molecular Pharmacology