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

• 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)

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