Simon J. F. Macdonald

Publication Activity (10 Years)

Years Active: 2009-2020
Publications (10 Years): 1

Top Topics

Molecular Dynamics

Top Venues

J. Chem. Inf. Model.

Publications

Ellen E. Guest, Steven A. Oatley, Simon J. F. Macdonald, Jonathan D. Hirst
Molecular Simulation of αvβ6 Integrin Inhibitors. J. Chem. Inf. Model. 60 (11) (2020)
George Papadatos, Muhammad Alkarouri, Valerie J. Gillet, Peter Willett, Visakan Kadirkamanathan, Christopher N. Luscombe, Gianpaolo Bravi, Nicola J. Richmond, Stephen D. Pickett, Jameed Hussain, John Pritchard, Anthony W. J. Cooper, Simon J. F. Macdonald
Lead Optimization Using Matched Molecular Pairs: Inclusion of Contextual Information for Enhanced Prediction of hERG Inhibition, Solubility, and Lipophilicity. J. Chem. Inf. Model. 50 (10) (2010)
Timothy J. Ritchie, Christopher N. Luscombe, Simon J. F. Macdonald
Analysis of the Calculated Physicochemical Properties of Respiratory Drugs: Can We Design for Inhaled Drugs Yet? J. Chem. Inf. Model. 49 (4) (2009)
George Papadatos, Anthony W. J. Cooper, Visakan Kadirkamanathan, Simon J. F. Macdonald, Iain M. McLay, Stephen D. Pickett, John Pritchard, Peter Willett, Valerie J. Gillet
Analysis of Neighborhood Behavior in Lead Optimization and Array Design. J. Chem. Inf. Model. 49 (2) (2009)