Publications by authors named "David Graff"

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Challenging Reaction Prediction Models to Generalize to Novel Chemistry.
John Bradshaw, Anji Zhang, Babak Mahjour, David E Graff, Marwin H S Segler

ACS Cent Sci· April 2025

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Identification of Antituberculars with Favorable Potency and Pharmacokinetics through Structure-Based and Ligand-Based Modeling.
Vedang Warapande, Fanwang Meng, Alexandra Bozan, David E Graff, Jenna C Fromer

bioRxiv· February 2025

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Chemprop: A Machine Learning Package for Chemical Property Prediction.
Esther Heid, Kevin P Greenman, Yunsie Chung, Shih-Cheng Li, David E Graff

J Chem Inf Model· January 2024

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Roughness of Molecular Property Landscapes and Its Impact on Modellability.
Matteo Aldeghi, David E Graff, Nathan Frey, Joseph A Morrone, Edward O Pyzer-Knapp

J Chem Inf Model· October 2022

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Self-Focusing Virtual Screening with Active Design Space Pruning.
David E Graff, Matteo Aldeghi, Joseph A Morrone, Kirk E Jordan, Edward O Pyzer-Knapp

J Chem Inf Model· August 2022

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Accelerating high-throughput virtual screening through molecular pool-based active learning.
David E Graff, Eugene I Shakhnovich, Connor W Coley

Chem Sci· April 2021

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Enantioselective Hydroamination of Alkenes with Sulfonamides Enabled by Proton-Coupled Electron Transfer.
Casey B Roos, Joachim Demaerel, David E Graff, Robert R Knowles

J Am Chem Soc· April 2020

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Intermolecular Anti-Markovnikov Hydroamination of Unactivated Alkenes with Sulfonamides Enabled by Proton-Coupled Electron Transfer.
Qilei Zhu, David E Graff, Robert R Knowles

J Am Chem Soc· January 2018

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Rigid core vinamidinium salts and their N,N'-rotamers.
Daryl L Ostercamp, Yen Dinh, David Graff, Sarah Wiles

J Org Chem· April 2003

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