OOMMPPAA: A Tool To Aid Directed Synthesis by the Combined Analysis of Activity and Structural Data. - Anthony R. Bradley; Ian D. Wall; Darren V. S. Green; Charlotte M. Deane; Brian D. Marsden (J. Chem. Inf. Model., 2014)

WONKA: objective novel complex analysis for ensembles of protein-ligand structures. - Anthony R. Bradley; Ian D. Wall; Frank von Delft; Darren V. S. Green; Charlotte M. Deane; Brian D. Marsden (J. Comput. Aided Mol. Des., 2015)

Optimal water networks in protein cavities with GAsol and 3D-RISM. - Lucia Fusani; Ian D. Wall; David Palmer 002; Álvaro Cortés Cabrera (Bioinform., 2018)

Exploring Ligand Stability in Protein Crystal Structures Using Binding Pose Metadynamics. - Lucia Fusani; David S. Palmer; Don O. Somers; Ian D. Wall (J. Chem. Inf. Model., 2020)

ProtoCaller: Robust Automation of Binding Free Energy Calculations. - Miroslav Suruzhon; Tharindu Senapathi; Michael S. Bodnarchuk; Russell C. Viner; Ian D. Wall; Christopher B. Barnett; Kevin J. Naidoo; Jonathan W. Essex (J. Chem. Inf. Model., 2020)

Ensemble Simulations and Experimental Free Energy Distributions: Evaluation and Characterization of Isoxazole Amides as SMYD3 Inhibitors. - Shunzhou Wan; Agastya P. Bhati; David W. Wright 001; Ian D. Wall; Alan P. Graves; Darren V. S. Green; Peter V. Coveney (J. Chem. Inf. Model., 2022)