Icolos：一种用于从头生成的小分子的基于结构的后处理的工作流管理器。

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

机构信息

Molecular AI, Discovery Sciences, R&D, AstraZeneca, Gothenburg 431 83, Sweden.

Structure & Biophysics, Discovery Sciences, R&D, AstraZeneca, Cambridge CB2 8PA, UK.

出版信息

Bioinformatics. 2022 Oct 31;38(21):4951-4952. doi: 10.1093/bioinformatics/btac614.

DOI:10.1093/bioinformatics/btac614

PMID: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.

摘要

我们介绍了 Icolos，这是一个用 Python 编写的工作流管理器，可作为用于自动化药物设计结构基础复杂工作流的工具。Icolos 可以用作独立工具，例如在虚拟筛选活动中，或者可以与基于深度学习的分子生成结合使用，例如由之前发布的分子从头设计包 REINVENT 提供支持。在本出版物中，我们重点介绍了 Icolos 的内部结构和一般功能，使用分子对接实验作为说明性示例。