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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Bibliographic Details

Published in:	Briefings in bioinformatics Vol. 22; no. 5
Main Authors:	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
Language:	English
Published:	England 02.09.2021
Subjects:	software QSAR ADMET Python package substructure screening
ISSN:	1467-5463, 1477-4054, 1477-4054
Online Access:	Get full text
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