Icolos: a workflow manager for structure-based post-processing of de novo generated small molecules
Journal article, 2022
A Summary: 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 facilitated for example by REINVENT, a previously published molecular de novo design package. In this publication, we focus on the internal structure and general capabilities of Icolos, using molecular docking experiments as an illustrative example.
Author
J. Harry Moore
AstraZeneca AB
Matthias R. Bauer
AstraZeneca AB
Jeff Guo
AstraZeneca AB
Atanas Patronov
AstraZeneca AB
Ola Engkvist
AstraZeneca AB
Chalmers, Computer Science and Engineering (Chalmers)
Christian Margreitter
AstraZeneca AB
Bioinformatics
1367-4803 (ISSN) 13674811 (eISSN)
Vol. 38 21 4951-4952Subject Categories
Other Engineering and Technologies not elsewhere specified
Interaction Technologies
Information Science
DOI
10.1093/bioinformatics/btac614
PubMed
36073898