A Monte Carlo pharmacophore generation procedure: Application to the human PAF receptor. - Edward E. Hodgkin; Andrew Miller; Mark Whittaker (J. Comput. Aided Mol. Des., 1993)

Drug discovery: exploring the utility of cluster oriented genetic algorithms in virtual library design. - Bhuvan Sharma; Ian C. Parmee; Mark Whittaker; Alistair Sedwell (Congress on Evolutionary Computation, 2005)

The multiple roles of computational chemistry in fragment-based drug design. - Richard Law; Oliver Barker; John J. Barker; Thomas Hesterkamp; Robert Godemann; Ole Andersen; Tara Fryatt; Steve Courtney; Dave Hallett; Mark Whittaker (J. Comput. Aided Mol. Des., 2009)

An in Silico Method for Predicting Ames Activities of Primary Aromatic Amines by Calculating the Stabilities of Nitrenium Ions. - Jörg Bentzien; Eugene R. Hickey; Raymond A. Kemper; Mark L. Brewer; Jane D. Dyekjær; Stephen P. East; Mark Whittaker (J. Chem. Inf. Model., 2010)

Prediction of cyclin-dependent kinase 2 inhibitor potency using the fragment molecular orbital method. - Michael P. Mazanetz; Osamu Ichihara; Richard Law; Mark Whittaker (J. Cheminformatics, 2011)

Fighting Obesity with a Sugar-Based Library: Discovery of Novel MCH-1R Antagonists by a New Computational-VAST Approach for Exploration of GPCR Binding Sites. - Alexander Heifetz; Oliver Barker; Geraldine Verquin; Norbert Wimmer; Wim Meutermans; Sandeep Pal; Richard Law; Mark Whittaker (J. Chem. Inf. Model., 2013)