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Gregory A. Landrum

5 results in Authors: Gregory A. Landrum

Theoretical and Computational Chemistry

lwreg: A Lightweight System for Chemical Registration and Data Storage

Gregory A. Landrum, Jessica Braun, Paul Katzberger, Marc T. Lehner, Sereina Riniker

Version 1 posted 03 July 2024

596

Downloads

Theoretical and Computational Chemistry

Combining IC50 or Ki Values From Different Sources is a Source of Significant Noise

Gregory A. Landrum, Sereina Riniker

Version 1 posted 10 January 2024

582

Downloads

2

Citations

Theoretical and Computational Chemistry

Understanding and Quantifying Molecular Flexibility: Torsion Angular Bin Strings

Jessica Braun, Paul Katzberger, Gregory A. Landrum, Sereina Riniker

Version 1 posted 23 August 2024

292

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Theoretical and Computational Chemistry

DASH Properties: Estimating Atomic and Molecular Properties from a Dynamic Attention-Based Substructure Hierarchy

Marc T. Lehner, Paul Katzberger, Niels Maeder, Gregory A. Landrum, Sereina Riniker

Version 1 posted 11 June 2024

207

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Theoretical and Computational Chemistry

SIMPD: an Algorithm for Generating Simulated Time Splits for Validating Machine Learning Approaches

Gregory A. Landrum, Maximilian Beckers, Jessica Lanini, Nadine Schneider, Nikolaus Stiefl, Sereina Riniker

Version 2 posted 04 September 2023

823

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1

Citations