De novo drug design framework based on mathematical programming method and deep learning model

Small‐molecule drugs are of significant importance to human health. The use of efficient model‐based de novo drug design method is an option worth considering for expediting the discovery of drugs with satisfactory properties. In this article, a deep learning model is first developed for identificat...

Full description

Saved in:

Bibliographic Details
Published in:	AIChE journal Vol. 68; no. 9
Main Authors:	Zhao, Yujing, Liu, Qilei, Wu, Xinyuan, Zhang, Lei, Du, Jian, Meng, Qingwei
Format:	Journal Article
Language:	English
Published:	Hoboken, USA John Wiley & Sons, Inc 01.09.2022 American Institute of Chemical Engineers
Subjects:	Artificial neural networks binding affinity chemical product design Deep learning Design Design optimization drug design Drug development Drug discovery Drugs Mathematical programming mathematical programming method Molecular docking Molecular dynamics Neural networks Nonlinear programming
ISSN:	0001-1541, 1547-5905
Online Access:	Get full text
Tags:	Add Tag No Tags, Be the first to tag this record!

Be the first to leave a comment!