Prediction and Optimization of NaV1.7 Sodium Channel Inhibitors Based on Machine Learning and Simulated Annealing

Although the NaV1.7 sodium channel is a promising drug target for pain, traditional screening strategies for discovery of NaV1.7 inhibitors are very painstaking and time-consuming. Herein, we aimed to build machine learning models for screening and design of potent and effective NaV1.7 sodium channe...

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Veröffentlicht in:	Journal of chemical information and modeling 2020-06, Vol.60 (6), p.2739-2753
Hauptverfasser:	Kong, Weikaixin, Tu, Xinyu, Huang, Weiran, Yang, Yang, Xie, Zhengwei, Huang, Zhuo
Format:	Artikel
Sprache:	eng
Schlagworte:	Classification Computer simulation Datasets Inhibitors Machine learning Optimization Screening Simulated annealing Sodium
Online-Zugang:	Volltext
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