Gwyn SkonePublications


Doctoral Thesis:

Stratagems for Effective Function Evaluation in Computational Chemistry
Oxford, 2010


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


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


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

Protein Structure Computation

G.S. Skone and S.A. Cameron
In Proceedings of Frontiers in the Convergence of Bioscience and Information Technologies (FBIT) 2007, 135-140.
DOI: 10.1109/FBIT.2007.96



The field of protein structure representation and manipulation has received a great amount of interest during the past fifteen years. Research has come from the biochemical, medical, and physical sciences, in particular for the development of rational drug discovery methods. One of the most significant problems is that of docking: identifying automatically whether two molecules might bind to each other is of central importance to the development of novel medicinal compounds. We present a summary of protein computation principles in the context of an implementation of the well-established FFT docking algorithm.