W. P. Walters

发表

Consensus scoring: A method for obtaining improved hit rates from docking databases of three-dimensional structures into proteins.

M. Murcko, P. Charifson, J. Corkery, 1999, Journal of medicinal chemistry.

Can we learn to distinguish between "drug-like" and "nondrug-like" molecules?

Ajay, M. Murcko, W. P. Walters, 1998, Journal of medicinal chemistry.

Recognizing molecules with drug-like properties.

Ajay, M. Murcko, W. P. Walters, 1999, Current opinion in chemical biology.

Guiding molecules towards drug-likeness.

M. Murcko, W. P. Walters, W. Egan, 2002, Current opinion in drug discovery & development.

Applications of Deep Learning in Molecule Generation and Molecular Property Prediction.

R. Barzilay, W. P. Walters, W. Walters, 2020, Accounts of chemical research.

Rethinking drug design in the artificial intelligence era

G. Schneider, J. Listgarten, A. Plowright, 2019, Nature Reviews Drug Discovery.

Virtual Chemical Libraries.

W. P. Walters, W. Walters, 2018, Journal of medicinal chemistry.

Iterative Refinement of a Binding Pocket Model: Active Computational Steering of Lead Optimization

Ajay N. Jain, Brian B. Goldman, W. P. Walters, 2012, Journal of medicinal chemistry.

Kinase chemogenomics: targeting the human kinome for target validation and drug discovery.

G. Bemis, W. P. Walters, F. Salituro, 2004, Mini reviews in medicinal chemistry.

Artificial Intelligence in Drug Discovery: Into the Great Wide Open.

J. Bajorath, W. P. Walters, S. Kearnes, 2020, Journal of medicinal chemistry.

What do medicinal chemists actually make? A 50-year retrospective.

W Patrick Walters, Mark A Murcko, M. Murcko, 2011, Journal of medicinal chemistry.

Acidic and basic drugs in medicinal chemistry: a perspective.

W Patrick Walters, Paul S Charifson, P. Charifson, 2014, Journal of medicinal chemistry.

Library Filtering Systems and Prediction of Drug‐Like Properties

Mark A. Murcko, W. Patrick Walters, M. Murcko, 2000 .

High‐throughput ‘Virtual’ Chemistry

Mark A. Murcko, W. Patrick Walters, Matthew T. Stahl, 2002 .

Virtual Screening—An Overview

Mark A. Murcko, Matthew T. Stahl, W. P. Walters, 1998 .

Understanding covariate shift in model performance

Brian B. Goldman, W. P. Walters, G. McGaughey, 2016, F1000Research.

Defining Levels of Automated Chemical Design

Brian B. Goldman, Patrick F. Riley, W. P. Walters, 2022, Journal of medicinal chemistry.

D3R grand challenge 4: blind prediction of protein–ligand poses, affinity rankings, and relative binding free energies

Rommie E. Amaro, M. Gilson, W. P. Walters, 2019, Journal of Computer-Aided Molecular Design.

Epilogue to the Gerald Maggiora Festschrift: a tribute to an exemplary mentor, colleague, collaborator, and innovator

J. D. Petke, J. Medina-Franco, D. Agrafiotis, 2022, Journal of Computer-Aided Molecular Design.

Modeling, Informatics, and the Quest for Reproducibility

W. Patrick Walters, W. P. Walters, 2013, J. Chem. Inf. Model..

D3R Grand Challenge 2: blind prediction of protein–ligand poses, affinity rankings, and relative binding free energies

Shuai Liu, Huanwang Yang, Stephen K. Burley, 2017, Journal of Computer-Aided Molecular Design.

Critical assessment of AI in drug discovery

R. Barzilay, W. P. Walters, W. Walters, 2021, Expert opinion on drug discovery.

Assessing the impact of generative AI on medicinal chemistry

W Patrick Walters, Mark Murcko, M. Murcko, 2020, Nature Biotechnology.

A detailed comparison of current docking and scoring methods on systems of pharmaceutical relevance

W Patrick Walters, Emanuele Perola, Paul S Charifson, 2004, Proteins.

Virtual-screening workflow tutorials and prospective results from the Teach-Discover-Treat competition 2014 against malaria

Floriane Montanari, Gregory A Landrum, Sereina Riniker, 2018, F1000Research.

Virtual screening : an overview

Mark A. Murcko, Matthew T. Stahl, W. P. Walters, 1998 .

Going further than Lipinski's rule in drug design

W Patrick Walters, W. P. Walters, W. Walters, 2012, Expert opinion on drug discovery.

A guide to drug discovery: Designing screens: how to make your hits a hit

W. Patrick Walters, Mark Namchuk, W. P. Walters, 2003, Nature Reviews Drug Discovery.

New Trends in Virtual Screening

Renxiao Wang, W Patrick Walters, W. P. Walters, 2019, J. Chem. Inf. Model..

D3R Grand Challenge 3: blind prediction of protein–ligand poses and affinity rankings

Huanwang Yang, Stephen K. Burley, W. Patrick Walters, 2018, Journal of Computer-Aided Molecular Design.

D3R grand challenge 2015: Evaluation of protein–ligand pose and affinity predictions

Shuai Liu, Huanwang Yang, Stephen K. Burley, 2016, Journal of Computer-Aided Molecular Design.

WHAT ARE OUR MODELS REALLY TELLING US? A PRACTICAL TUTORIAL ON AVOIDING COMMON MISTAKES WHEN BUILDING PREDICTIVE MODELS

W. Patrick Walters, W. P. Walters, N. Meurice, 2013 .