W. Patrick Walters

Publication Activity (10 Years)

Years Active: 1996-2024
Publications (10 Years): 13

Top Topics

Grand Challenge

Protein Protein

Protein Tertiary Structure

Top Venues

J. Comput. Aided Mol. Des.

J. Chem. Inf. Model.

Publications

Kathryn Klarich, Brian Goldman, Trevor Kramer, Patrick Riley, W. Patrick Walters
Thompson Sampling─An Efficient Method for Searching Ultralarge Synthesis on Demand Databases. J. Chem. Inf. Model. 64 (4) (2024)
W. Patrick Walters
Comparing classification models - a practical tutorial. J. Comput. Aided Mol. Des. 36 (5) (2022)
Veerabahu Shanmugasundaram, Jürgen Bajorath, Ralph E. Christoffersen, James D. Petke, W. Jeffrey Howe, Mark A. Johnson, Dimitris K. Agrafiotis, Pil Lee, Leslie A. Kuhn, Jay T. Goodwin, M. Katharine Holloway, Thompson N. Doman, W. Patrick Walters, Suzanne K. Schreyer, José L. Medina-Franco, Karina Martínez-Mayorga, Linda L. Restifo
Epilogue to the Gerald Maggiora Festschrift: a tribute to an exemplary mentor, colleague, collaborator, and innovator. J. Comput. Aided Mol. Des. 36 (9) (2022)
W. Patrick Walters, Renxiao Wang
New Trends in Virtual Screening. J. Chem. Inf. Model. 60 (9) (2020)
Conor D. Parks, Zied Gaieb, Michael Chiu, Huanwang Yang, Chenghua Shao, W. Patrick Walters, Johanna M. Jansen, Georgia B. McGaughey, Richard A. Lewis, Scott D. Bembenek, Michael K. Ameriks, Tara Mirzadegan, Stephen K. Burley, Rommie E. Amaro, Michael K. Gilson
D3R grand challenge 4: blind prediction of protein-ligand poses, affinity rankings, and relative binding free energies. J. Comput. Aided Mol. Des. 34 (2) (2020)
W. Patrick Walters
Code Sharing in the Open Science Era. J. Chem. Inf. Model. 60 (10) (2020)
Zied Gaieb, Conor D. Parks, Michael Chiu, Huanwang Yang, Chenghua Shao, W. Patrick Walters, Millard H. Lambert, Neysa Nevins, Scott D. Bembenek, Michael K. Ameriks, Tara Mirzadegan, Stephen K. Burley, Rommie E. Amaro, Michael K. Gilson
D3R Grand Challenge 3: blind prediction of protein-ligand poses and affinity rankings. J. Comput. Aided Mol. Des. 33 (1) (2019)
W. Patrick Walters, Renxiao Wang
New Trends in Virtual Screening. J. Chem. Inf. Model. 59 (9) (2019)
Zied Gaieb, Shuai Liu, Symon Gathiaka, Michael Chiu, Huanwang Yang, Chenghua Shao, Victoria A. Feher, W. Patrick Walters, Bernd Kuhn, Markus G. Rudolph, Stephen K. Burley, Michael K. Gilson, Rommie E. Amaro
D3R Grand Challenge 2: blind prediction of protein-ligand poses, affinity rankings, and relative binding free energies. J. Comput. Aided Mol. Des. 32 (1) (2018)
Georgia B. McGaughey, W. Patrick Walters
Modeling & Informatics at Vertex Pharmaceuticals Incorporated: our philosophy for sustained impact. J. Comput. Aided Mol. Des. 31 (3) (2017)
Georgia B. McGaughey, W. Patrick Walters, Brian Goldman
Understanding covariate shift in model performance. F1000Research 5 (2016)
Symon Gathiaka, Shuai Liu, Michael Chiu, Huanwang Yang, Jeanne A. Stuckey, You-Na Kang, Jim Delproposto, Ginger Kubish, James B. Dunbar Jr., Heather A. Carlson, Stephen K. Burley, W. Patrick Walters, Rommie E. Amaro, Victoria A. Feher, Michael K. Gilson
D3R grand challenge 2015: Evaluation of protein-ligand pose and affinity predictions. J. Comput. Aided Mol. Des. 30 (9) (2016)
Yu-Chen Chen, Robert Tolbert, Alex M. Aronov, Georgia B. McGaughey, W. Patrick Walters, Lidio Meireles
Prediction of Protein Pairs Sharing Common Active Ligands Using Protein Sequence, Structure, and Ligand Similarity. J. Chem. Inf. Model. 56 (9) (2016)
W. Patrick Walters
Modeling, Informatics, and the Quest for Reproducibility. J. Chem. Inf. Model. 53 (7) (2013)
Mark A. Murcko, W. Patrick Walters
Alpha shock. J. Comput. Aided Mol. Des. 26 (1) (2012)
Imran S. Haque, Vijay S. Pande, W. Patrick Walters
Anatomy of High-Performance 2D Similarity Calculations. J. Chem. Inf. Model. 51 (9) (2011)
Imran S. Haque, Vijay S. Pande, W. Patrick Walters
SIML: A Fast SIMD Algorithm for Calculating LINGO Chemical Similarities on GPUs and CPUs. J. Chem. Inf. Model. 50 (4) (2010)
Paul S. Charifson, W. Patrick Walters
Filtering databases and chemical libraries. J. Comput. Aided Mol. Des. 16 (5-6) (2002)
W. Patrick Walters, Samuel H. Yalkowsky
ESCHER-A Computer Program for the Determination of External Rotational Symmetry Numbers from Molecular Topology. J. Chem. Inf. Comput. Sci. 36 (5) (1996)