Icolos: a workflow manager for structure-based post-processing of de novo generated small molecules

We present Icolos, a workflow manager written in Python as a tool for automating complex structure-based workflows for drug design. Icolos can be used as a standalone tool, for example in virtual screening campaigns, or can be used in conjunction with deep learning-based molecular generation facilit...

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Bibliographic Details
Published in:	Bioinformatics (Oxford, England) Vol. 38; no. 21; pp. 4951 - 4952
Main Authors:	Moore, J Harry, Bauer, Matthias R, Guo, Jeff, Patronov, Atanas, Engkvist, Ola, Margreitter, Christian
Format:	Journal Article
Language:	English
Published:	31.10.2022
ISSN:	1367-4803, 1367-4811, 1367-4811
Online Access:	Get full text
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