Automated QSPR through Competitive Workflow

Authors: Cartmell, J.; Enoch, S.; Krstajic, D.; Leahy, D.

Source: Journal of Computer-Aided Molecular Design, Volume 19, Number 11, November 2005 , pp. 821-833(13)

Publisher: Springer

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Abstract:

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.

Keywords: ADME; autonomous agents; competitive workflow; molecular design automation; P-gp efflux; plasma protein binding; QSPR; solubility

Document Type: Research article

DOI: http://dx.doi.org/10.1007/s10822-005-9029-8

Affiliations: 1: Email: d.leahy@cyprotex.com

Publication date: 2005-11-01