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3D quantitative structure activity relationships of protein-ligand interactions using probablistic and logic reasoning

ReferenceB19118
Principal Investigator / Supervisor Professor Michael Sternberg
Co-Investigators /
Co-Supervisors
Professor Stephen Muggleton
Institution Imperial College London
DepartmentBiological Sciences
Funding typeResearch
Value (£) 187,944
StatusCompleted
TypeResearch Grant
Start date 01/07/2003
End date 30/06/2006
Duration36 months

Abstract

The aim is to develop a novel method for modelling 3D quantitative structure activity relationships (QSARs) using stochastic logic programs (SLPs), a new type of machine learning that combines numerical reasoning with logic. Logic-based (ILP) QSAR approaches are powerful but have limitations in handling the numerical values of the activity and alternate molecular conformers. SLPs can rectify these problems. We will develop an SLP approach to model QSARs for 4 ligand systems for which there is structural information on the protein receptor. The SLP approach will be compared to ILP, CoMFA and CoMSIA. The methodology will be applied to an on-going experimental protein/ligand binding study based on protein arrays.

Summary

unavailable
Committee Closed Committee - Biomolecular Sciences (BMS)
Research TopicsX – not assigned to a current Research Topic
Research PriorityX – Research Priority information not available
Research Initiative X - not in an Initiative
Funding SchemeX – not Funded via a specific Funding Scheme
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