Ian D. Wall

A Critical Assessment of Docking Programs and Scoring Functions

Gregory L. Warren, C. Webster Andrews, Anna‐Maria Capelli et al. · Journal of Medicinal Chemistry · 2005 · 1.7K citations

Engineering, Molecular Biology, Scoring Functions +23

Exploring Ligand Stability in Protein Crystal Structures Using Binding Pose Metadynamics

Lucia Fusani, David Scott Palmer, Don O. Somers et al. · Journal of Chemical Information and Modeling · 2020 · 134 citations · Full text

Protein Assembly, Molecular Biology, Computational Chemistry +18

Rapid and Reliable Binding Affinity Prediction of Bromodomain Inhibitors: A Computational Study

Shunzhou Wan, Agastya P. Bhati, Stefan J. Zasada et al. · Journal of Chemical Theory and Computation · 2016 · 80 citations · Full text

Drug Target, Engineering, Binding Free Energies +18

Binding Constants of Neuraminidase Inhibitors:  An Investigation of the Linear Interaction Energy Method

Ian D. Wall, Andrew R. Leach, David W. Salt et al. · Journal of Medicinal Chemistry · 1999 · 73 citations · Full text

Linear Interaction Energy, Neuraminidase Inhibitors, Medicinal Chemistry +16

Discovery of a Bromodomain and Extraterminal Inhibitor with a Low Predicted Human Dose through Synergistic Use of Encoded Library Technology and Fragment Screening

Christopher R. Wellaway, Dominique Amans, Paul Bamborough et al. · Journal of Medicinal Chemistry · 2020 · 69 citations · Full text