We present Icolos, a workflow manager written in Python as a tool for automating {complex|complicated} structure-based workflows. Icolos {can be|may be|could be|might be|is often|is usually} {used|utilized|employed|utilised|applied|made use of} as a standalone tool, {for example|for instance|as an example|by way of example|one example is} in virtual screening campaigns, or {can be|may be|could be|might be|is often|is usually} {used|utilized|employed|utilised|applied|made use of} in conjunction with deep learning-based molecular generation facilitated {for example|for instance|as an example|by way of example|one example is} by REINVENT, a previously published de novo {design|style|design and style} package. {In this|Within this} publication, we {focus|concentrate} {on the|around the} internal structure and {general|common|basic} capabilities of Icolos, {using|utilizing|making use of|employing|working with|applying} docking experiments as an illustration.The {source|supply} code is freely {available|accessible|obtainable|offered|readily available|out there} at https://github.com/MolecularAI/Icolos {under|below|beneath} the Apache {2|two}.0 licence. Tutorial notebooks containing minimal {working|operating|functioning} examples {can be|may be|could be|might be|is often|is usually} {found|discovered|identified|located} at https://github.com/MolecularAI/IcolosCommunity. 89336-46-9 supplier 1198355-02-0 Purity PMID:23776646
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