About Open Access
Automated QSPR through competitive workflow
Lookup NU author(s)
Professor David Leahy
Leahy DE, Cartmell J, Enoch S, Krstajic D, Bowen J
Journal of Computer-Aided Molecular Design
Full text for this publication is not currently held within this repository. Alternative links are provided below where available.
This paper describes a novel software architecture, Competitive Workflow, which implements workflow as a distributed and competitive multi-agent system. The implementation of a competitive workflow architecture designed to model important computer-aided molecular design workflows, the Discovery Bus, is described. QSPR modelling results for three example ADME datasets, for solubility, human plasma protein binding and P-glycoprotein substrates using an autonomous QSPR modelling workflow implemented on the Discovery Bus are presented. The autonomous QSPR system allows exhaustive exploration of descriptor and model space, automated model validation and continuous updating as new data and methods are made available. Prediction of properties of novel structures by an ensemble of models is also a feature of the system.
Altmetrics provided by
Newcastle University Library, NE2 4HQ, United Kingdom. Tel: 0044 (191) 222 7657
©2016 Newcastle University Library