Gwyn SkonePublications

Publications

Doctoral Thesis:

Stratagems for Effective Function Evaluation in Computational Chemistry
Oxford, 2010

Papers:

Doing a Good Turn: The Use of Quaternions for Rotation in Molecular Docking
J. Chem. Inf. Model. 2013
Knowing When To Give Up: Early-Rejection Stratagems in Ligand Docking
J. Comput. Aided Mol. Des. 2009
Protein Structure Computation
Proc. FBIT 2007

Posters:

Basic Strategies for Molecular Docking with Scoring Functions
German Conf. Bioinf. 2008

Presentations:

Knowing When To Give Up: Sensible Evaluation in Virtual Screening for Drug Discovery
OUCL Cakes Talk. 2008
Protein Structure Computation
Proc. OUCL PRG Student Conf. 2006

Knowing When To Give Up: Sensible Evaluation in Virtual Screening for Drug Discovery

Gwyn Skone (with Stephen Cameron and Irina Voiculescu)
'Cakes Talk', Oxford University Computing Laboratory, 20th November 2008.

Downloads

Slides: PowerPoint (2.87 MiB)

Notes: PDF (1.56 MiB)

Links

Seminar series details, This event

Abstract

The role of computers in the search for new medicines is increasing, with pharmaceutical companies now heavily using chemical simulations to identify potential drug ingredients. This task - virtual screening - is time-consuming and repetitive, so it is ideal for computation. However, much of the software has been developed with the chemistry as the primary focus. We have been working, with support from InhibOx Ltd. (a Chemistry Department spin-out), to bring a computer science approach to the problem of docking molecules. This talk will discuss the background to the problem, the techniques we've been exploring, and the improvements seen so far.