Ian D. Wall

发表

Discovery of a Highly Selective BET BD2 Inhibitor from a DNA-Encoded Library Technology Screening Hit.

P. Grandi, I. Wall, R. Prinjha, 2021, Journal of medicinal chemistry.

A critical assessment of docking programs and scoring functions.

C. E. Peishoff, G. Warren, C. W. Andrews, 2006, Journal of medicinal chemistry.

Optimization of sphingosine-1-phosphate-1 receptor agonists: effects of acidic, basic, and zwitterionic chemotypes on pharmacokinetic and pharmacodynamic profiles.

I. Wall, K. Philpott, T. Heightman, 2014, Journal of medicinal chemistry.

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

Peter V Coveney, Shunzhou Wan, Agastya P Bhati, 2016, Journal of chemical theory and computation.

G-protein-coupled receptor dynamics: dimerization and activation models compared with experiment.

Graham J. G. Upton, Lisa M Simpson, F. Blaney, 2012, Biochemical Society transactions.

Modeling active GPCR conformations.

Lisa M Simpson, I. Wall, C. Reynolds, 2013, Methods in enzymology.

Mycobacterium tuberculosis Decaprenylphosphoryl-β-D-ribose Oxidase inhibitors: expeditious reconstruction of sub-optimal hits into a series with potent in vivo activity.

I. Wall, G. Burley, M. Cacho, 2020, Journal of medicinal chemistry.

Enhancing Ligand and Protein Sampling Using Sequential Monte Carlo

I. Wall, J. Essex, Antonella Ciancetta, 2022, Journal of chemical theory and computation.

WONKA: objective novel complex analysis for ensembles of protein–ligand structures

Charlotte M. Deane, Darren V. S. Green, Anthony R. Bradley, 2015, Journal of Computer-Aided Molecular Design.

Exploring Ligand Stability in Protein Crystal Structures Using Binding Pose Metadynamics

David S Palmer, Lucia Fusani, Ian Wall, 2020, J. Chem. Inf. Model..

ProtoCaller: Robust Automation of Binding Free Energy Calculations

Jonathan W Essex, Christopher B. Barnett, Tharindu Senapathi, 2020, J. Chem. Inf. Model..

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

Darren L. Poole, Tony W Dean, I. Wall, 2020, Journal of medicinal chemistry.

Optimal water networks in protein cavities with GAsol and 3D-RISM

Álvaro Cortés Cabrera, David Palmer, Lucia Fusani, 2018, Bioinform..

4.26 – Seven Transmembrane G Protein-Coupled Receptors: Insights for Drug Design from Structure and Modeling

Frank E. Blaney, N. Barton, Stephen L. Garland, 2007 .

Bioinformatics and molecular modelling approaches to GPCR oligomerization.

Lisa M Simpson, Bruck Taddese, C. Reynolds, 2010, Current opinion in pharmacology.

Modeling GPCR active state conformations: The β2‐adrenergic receptor

Lisa M Simpson, I. Wall, C. Reynolds, 2011, Proteins.

Sensitivity of Binding Free Energy Calculations to Initial Protein Crystal Structure.

I. Wall, J. Essex, Antonella Ciancetta, 2021, Journal of chemical theory and computation.

Identification and Optimization of a Ligand-Efficient Benzoazepinone Bromodomain and Extra Terminal (BET) Family Acetyl-Lysine Mimetic into the Oral Candidate Quality Molecule I-BET432.

Darren L. Poole, I. Wall, P. Bamborough, 2022, Journal of medicinal chemistry.