Department of Molecular Design, Data and Computational Sciences, GlaxoSmithKline, Gunnels Wood Road, Stevenage, Hertfordshire, SG1 2NY, UK.
Department of Molecular Design, Data and Computational Sciences, GlaxoSmithKline, 1250 South Collegeville Road, Collegeville, PA, 19426, USA.
J Comput Aided Mol Des. 2020 Jul;34(7):747-765. doi: 10.1007/s10822-019-00234-8. Epub 2019 Oct 21.
This paper introduces BRADSHAW (Biological Response Analysis and Design System using an Heterogenous, Automated Workflow), a system for automated molecular design which integrates methods for chemical structure generation, experimental design, active learning and cheminformatics tools. The simple user interface is designed to facilitate access to large scale automated design whilst minimising software development required to introduce new algorithms, a critical requirement in what is a very fast moving field. The system embodies a philosophy of automation, best practice, experimental design and the use of both traditional cheminformatics and modern machine learning algorithms.
本文介绍了 BRADSHAW（使用异构自动化工作流的生物反应分析和设计系统），这是一个用于自动化分子设计的系统，集成了化学结构生成、实验设计、主动学习和化学信息学工具的方法。该系统的简单用户界面旨在方便大规模自动化设计，同时最小化引入新算法所需的软件开发，这在一个快速发展的领域是一个关键要求。该系统体现了自动化、最佳实践、实验设计以及传统化学信息学和现代机器学习算法的使用理念。
