Sökning: onr:"swepub:oai:research.chalmers.se:c1d2e1ef-77a9-41fd-ab8d-5b142df9ce55" >
Icolos: a workflow ...
Icolos: a workflow manager for structure-based post-processing of de novo generated small molecules
-
- Moore, J. Harry (författare)
- AstraZeneca AB
-
- Bauer, Matthias R. (författare)
- AstraZeneca AB
-
- Guo, Jeff (författare)
- AstraZeneca AB
-
visa fler...
-
- Patronov, Atanas (författare)
- AstraZeneca AB
-
- Engkvist, Ola, 1967 (författare)
- AstraZeneca AB,Chalmers tekniska högskola,Chalmers University of Technology
-
- Margreitter, Christian (författare)
- AstraZeneca AB
-
visa färre...
-
(creator_code:org_t)
- 2022-09-08
- 2022
- Engelska.
-
Ingår i: Bioinformatics. - : Oxford University Press (OUP). - 1367-4803 .- 1367-4811. ; 38:21, s. 4951-4952
- Relaterad länk:
-
https://research.cha... (primary) (free)
-
visa fler...
-
https://research.cha...
-
https://doi.org/10.1...
-
visa färre...
Abstract
Ämnesord
Stäng
- 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.
Ämnesord
- TEKNIK OCH TEKNOLOGIER -- Annan teknik -- Övrig annan teknik (hsv//swe)
- ENGINEERING AND TECHNOLOGY -- Other Engineering and Technologies -- Other Engineering and Technologies not elsewhere specified (hsv//eng)
- TEKNIK OCH TEKNOLOGIER -- Annan teknik -- Interaktionsteknik (hsv//swe)
- ENGINEERING AND TECHNOLOGY -- Other Engineering and Technologies -- Interaction Technologies (hsv//eng)
- NATURVETENSKAP -- Data- och informationsvetenskap -- Systemvetenskap, informationssystem och informatik (hsv//swe)
- NATURAL SCIENCES -- Computer and Information Sciences -- Information Systems (hsv//eng)
Publikations- och innehållstyp
- art (ämneskategori)
- ref (ämneskategori)
Hitta via bibliotek
Till lärosätets databas