Icolos: a workflow manager for structure-based post-processing of de novo generated small molecules.
Bioinformatics
; 38(21): 4951-4952, 2022 10 31.
Article
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| MEDLINE
| ID: mdl-36073898
ABSTRACT
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. AVAILABILITY AND IMPLEMENTATION The source code is freely available at https//github.com/MolecularAI/Icolos under the Apache 2.0 license. Tutorial notebooks containing minimal working examples can be found at https//github.com/MolecularAI/IcolosCommunity. SUPPLEMENTARY INFORMATION Supplementary data are available at Bioinformatics online.
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MEDLINE
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Programas Informáticos
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Idioma:
En
Revista:
Bioinformatics
Asunto de la revista:
INFORMATICA MEDICA
Año:
2022
Tipo del documento:
Article
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Suecia