Improved in silico prediction of molecular properties

Responsible KEG Investigator:
Professor Ian Nabney
Type of Project: Case Award

Funder: Prizer/BBSRC

Date Commissioned: 06/2007
Date Completed: 05/2010

Project Summary
The main goal of this research project is to provide better in silico prediction of molecular (biological and chemical) properties. One key aspect of this is to understand, model and interpret structural aspects of molecules, as these have a significant impact on their biological properties. We shall study small drug-like molecules from publically available databases. Broadly speaking, we will investigate two types of feature extraction: those based on machine learning (such as inductive logic programming); those based on chemometric representations.