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

Harry J. Moore, Matthias R. Bauer, Jeff Guo, Atanas Patronov, Ola Engkvist, Christian Margreitter

Abstract: 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.