W. Patrick Walters

Relay Therapeutics (United States) — United States

Computer Science · Physical Sciences

34h-index8.4kcitations144works5.02yr avg
OpenAlex↗ORCID↗Google Scholar↗Lab page↗

Accepting Students?

No reports yet. Know if this professor is taking students?

Research Topics

Computational Drug Discovery Methods(65), PI3K/AKT/mTOR signaling in cancer(48), Lung Cancer Treatments and Mutations(32), Machine Learning in Materials Science(19), Protein Structure and Dynamics(15)

Publications144 total

OpenADMET: Embracing the Avoid-Ome to Transform Drug Discovery
Preprints.org·2025Open Access
A Computational Community Blind Challenge on Pan-Coronavirus Drug Discovery Data
2025Open Access
Correction: Enhanced Thompson sampling by roulette wheel selection for screening ultralarge combinatorial libraries
Journal of Cheminformatics·2025Open Access
Enhanced Thompson sampling by roulette wheel selection for screening ultralarge combinatorial libraries
Journal of Cheminformatics·2025· 1 citedOpen Access
A Computational Community Blind Challenge on Pan-Coronavirus Drug Discovery Data
2025· 1 citedOpen Access
Practically Significant Method Comparison Protocols for Machine Learning in Small Molecule Drug Discovery
Journal of Chemical Information and Modeling·2025· 21 citedOpen Access
A Computational Community Blind Challenge on Pan-Coronavirus Drug Discovery Data
2025Open Access
CACHE Challenge #2: Targeting the RNA Site of the SARS-CoV-2 Helicase Nsp13
Journal of Chemical Information and Modeling·2025· 8 citedOpen Access
Exploration of structure-activity relationships for the SARS-CoV-2 macrodomain from shape-based fragment linking and active learning
Science Advances·2025· 14 citedOpen Access
Machine Learning for Toxicity Prediction Using Chemical Structures: Pillars for Success in the Real World
Chemical Research in Toxicology·2025· 50 citedOpen Access
CACHE Challenge #2: Targeting the RNA Site of the SARS-CoV-2 Helicase Nsp13
2025Open Access
CACHE Challenge #2: Targeting the RNA Site of the SARS-CoV-2 Helicase Nsp13
2025· 2 citedOpen Access
CACHE Challenge #2: Targeting the RNA Site of the SARS-CoV-2 Helicase Nsp13
2025· 1 citedOpen Access
The Need for Continuing Blinded Pose- and Activity Prediction Benchmarks
Journal of Chemical Information and Modeling·2025· 9 citedOpen Access
Applications of machine learning in quantitative structure-activity relationships (QSAR)
Elsevier eBooks·2025
Deep-Learning Based Docking Methods: Fair Comparisons to Conventional Docking Workflows
arXiv (Cornell University)·2024· 14 citedOpen Access
Practically significant method comparison protocols for machine learning in small molecule drug discovery.
2024· 10 citedOpen Access
CACHE Challenge #1: Targeting the WDR Domain of LRRK2, A Parkinson’s Disease Associated Protein
Journal of Chemical Information and Modeling·2024· 23 citedOpen Access
Practically significant method comparison protocols for machine learning in small molecule drug discovery.
2024· 4 citedOpen Access
BindingDB in 2024: a FAIR knowledgebase of protein-small molecule binding data
Nucleic Acids Research·2024· 110 citedOpen Access
page 1 of 8Next →

Frequent Co-authors

Mark A. Murcko(8), Paul S. Charifson(5), S.K. Burley(5), Michael K. Gilson(5), Brian Goldman(5), Michael Chiu(4), Huanwang Yang(4), Rommie E. Amaro(4), Zied Gaieb(3), Chenghua Shao(3), Ola Engkvist(3), Molly Schmidt(3), Trevor J. Kramer(3), Patrick Riley(3), Djork-Arné Clevert(3), Johanna M. Jansen(2), Regina Barzilay(2), Symon Gathiaka(2), Shuai Liu(2), Victoria A. Feher(2)