PySmash: Python package and individual executable program for representative substructure generation and application

Substructure screening is widely applied to evaluate the molecular potency and ADMET properties of compounds in drug discovery pipelines, and it can also be used to interpret QSAR models for the design of new compounds with desirable physicochemical and biological properties. With the continuous acc...

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Veröffentlicht in:	Briefings in bioinformatics Jg. 22; H. 5
Hauptverfasser:	Yang, Zi-Yi, Yang, Zhi-Jiang, Zhao, Yue, Yin, Ming-Zhu, Lu, Ai-Ping, Chen, Xiang, Liu, Shao, Hou, Ting-Jun, Cao, Dong-Sheng
Format:	Journal Article
Sprache:	Englisch
Veröffentlicht:	England 02.09.2021
Schlagworte:	software QSAR ADMET Python package substructure screening
ISSN:	1467-5463, 1477-4054, 1477-4054
Online-Zugang:	Volltext
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