Evolutionary Drug Discovery

EPSRC project GR/S03546/01 with GSK on using genetic programming in drug discovery. This follows the INTErSECT project where we automatically evolved combined classifiers by fusing together many diverse classifiers.

We have used genetic programming to predict interaction between chemicals (proto-drugs) and human cell wall enzymes. Training data being provided by both high throughput screening (HTS) and IC50 measurements at GSK.

Recent work include modelling bioavailability and gene expression networks.

Project Presentations

Project Research Papers


The genetic programming system GProc is controlled by parameters given by a file gp.ini. However these can be overridden via the command line.
The terminal and function sets are given by the contents of file prim.dat
Training data is given in gp.test. When working in classifier fusion mode, one or more additional files (which are specified by prim.dat) contain the output predictions (and the classifier confidence in it).
Output is directed to standard output.

schematic of GProc files

Version 1.8b

W.B.Langdon 6 June 2003
(last update 4 Oct 2012)