BRADSHAW: a system for automated molecular design
Open Access
- 21 October 2019
- journal article
- research article
- Published by Springer Nature in Journal of Computer-Aided Molecular Design
- Vol. 34 (7) , 747-765
Abstract
This paper introduces BRADSHAW (BiologicalResponseAnalysis andDesignSystem using anHeterogenous,AutomatedWorkflow), 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.Keywords
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