Diversity Profiling and Design Using 3D Pharmacophores: Pharmacophore-Derived Queries (PDQ). - Stephen D. Pickett; Jonathan S. Mason; Iain M. McLay (J. Chem. Inf. Comput. Sci., 1996)

Similarity Measures for Rational Set Selection and Analysis of Combinatorial Libraries: The Diverse Property-Derived (DPD) Approach. - Richard A. Lewis; Jonathan S. Mason; Iain M. McLay (J. Chem. Inf. Comput. Sci., 1997)

Enhancing the Hit-to-Lead Properties of Lead Optimization Libraries. - Stephen D. Pickett; Iain M. McLay; David E. Clark (J. Chem. Inf. Comput. Sci., 2000)

Retrospective Docking Study of PDE4B Ligands and an Analysis of the Behavior of Selected Scoring Functions. - Chidochangu P. Mpamhanga; Beining Chen; Iain M. McLay; Daniel L. Ormsby; Mika K. Lindvall (J. Chem. Inf. Model., 2005)

Knowledge-Based Interaction Fingerprint Scoring: A Simple Method for Improving the Effectiveness of Fast Scoring Functions. - Chidochangu P. Mpamhanga; Beining Chen; Iain M. McLay; Peter Willett 002 (J. Chem. Inf. Model., 2006)

Toward an ab initio fragment database for bioisosterism: Dependence of QCT properties on level of theory, conformation, and chemical environment. - Michael Devereux; Paul L. A. Popelier; Iain M. McLay (J. Comput. Chem., 2009)

Quantum Isostere Database: A Web-Based Tool Using Quantum Chemical Topology To Predict Bioisosteric Replacements for Drug Design. - Michael Devereux; Paul L. A. Popelier; Iain M. McLay (J. Chem. Inf. Model., 2009)

Analysis of Neighborhood Behavior in Lead Optimization and Array Design. - George Papadatos; Anthony W. J. Cooper; Visakan Kadirkamanathan; Simon J. F. Macdonald; Iain M. McLay; Stephen D. Pickett; John Pritchard; Peter Willett 002; Valerie J. Gillet (J. Chem. Inf. Model., 2009)