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...

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Vydáno v:	AIChE journal Ročník 68; číslo 9
Hlavní autoři:	Zhao, Yujing, Liu, Qilei, Wu, Xinyuan, Zhang, Lei, Du, Jian, Meng, Qingwei
Médium:	Journal Article
Jazyk:	angličtina
Vydáno:	Hoboken, USA John Wiley & Sons, Inc 01.09.2022 American Institute of Chemical Engineers
Témata:	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
On-line přístup:	Získat plný text
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