Pocket Crafter: a 3D generative modeling based workflow for the rapid generation of hit molecules in drug discovery

Pocket Crafter: a 3D generative modeling based workflow for the rapid generation of hit molecules in drug discovery

Abstract We present a user-friendly molecular generative pipeline called Pocket Crafter, specifically designed to facilitate hit finding activity in the drug discovery process. This workflow utilized a three-dimensional (3D) generative modeling method Pocket2Mol, for the de novo design of molecules...

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Bibliographic Details
Main Authors: Lingling Shen, Jian Fang, Lulu Liu, Fei Yang, Jeremy L. Jenkins, Peter S. Kutchukian, He Wang
Format: Article
Language:English
Published: BMC 2024-03-01
Series:Journal of Cheminformatics
Subjects:
Hit finding
Drug discovery
3D generative chemistry
WDR5
Pocket Crafter
Online Access:https://doi.org/10.1186/s13321-024-00829-w

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