Publications by authors named "Gregory A Landrum"

Claim this Profile
U
Unraveling Torsional Preferences: Comparative Analysis of Torsion Motif Torsional-Angle Distributions across Different Environments.
Jessica Braun, Paul Katzberger, Gregory A Landrum, Djahan Lamei, Sereina Riniker

J Chem Inf Model· December 2025

Social Media Activity not collected for this article yet.

Sign Up to Request Social Media Analysis
R
Rapid Access to Small Molecule Conformational Ensembles in Organic Solvents Enabled by Graph Neural Network-Based Implicit Solvent Model.
Paul Katzberger, Lea M Hauswirth, Antonia S Kuhn, Gregory A Landrum, Sereina Riniker

J Am Chem Soc· April 2025

Social Media Activity not collected for this article yet.

Sign Up to Request Social Media Analysis
U
Understanding and Quantifying Molecular Flexibility: Torsion Angular Bin Strings.
Jessica Braun, Paul Katzberger, Gregory A Landrum, Sereina Riniker

J Chem Inf Model· October 2024

Social Media Activity not collected for this article yet.

Sign Up to Request Social Media Analysis
L
lwreg: A Lightweight System for Chemical Registration and Data Storage.
Gregory A Landrum, Jessica Braun, Paul Katzberger, Marc T Lehner, Sereina Riniker

J Chem Inf Model· August 2024

Social Media Activity not collected for this article yet.

Sign Up to Request Social Media Analysis
D
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

J Chem Phys· August 2024

Social Media Activity not collected for this article yet.

Sign Up to Request Social Media Analysis
C
Combining IC or Values from Different Sources Is a Source of Significant Noise.
Gregory A Landrum, Sereina Riniker

J Chem Inf Model· March 2024

Social Media Activity not collected for this article yet.

Sign Up to Request Social Media Analysis
T
The ChEMBL Database in 2023: a drug discovery platform spanning multiple bioactivity data types and time periods.
Barbara Zdrazil, Eloy Felix, Fiona Hunter, Emma J Manners, James Blackshaw, Gregory A Landrum

Nucleic Acids Res· January 2024

Social Media Activity not collected for this article yet.

Sign Up to Request Social Media Analysis
S
SIMPD: an algorithm for generating simulated time splits for validating machine learning approaches.
Gregory A Landrum, Maximilian Beckers, Jessica Lanini, Nadine Schneider, Nikolaus Stiefl

J Cheminform· December 2023

Social Media Activity not collected for this article yet.

Sign Up to Request Social Media Analysis
D
DASH: Dynamic Attention-Based Substructure Hierarchy for Partial Charge Assignment.
Marc T Lehner, Paul Katzberger, Niels Maeder, Carl C G Schiebroek, Jakob Teetz, Gregory A Landrum

J Chem Inf Model· October 2023

Social Media Activity not collected for this article yet.

Sign Up to Request Social Media Analysis
I
Incorporating NOE-Derived Distances in Conformer Generation of Cyclic Peptides with Distance Geometry.
Shuzhe Wang, Kajo Krummenacher, Gregory A Landrum, Benjamin D Sellers, Paola Di Lello

J Chem Inf Model· February 2022

Social Media Activity not collected for this article yet.

Sign Up to Request Social Media Analysis
G
GHOST: Adjusting the Decision Threshold to Handle Imbalanced Data in Machine Learning.
Carmen Esposito, Gregory A Landrum, Nadine Schneider, Nikolaus Stiefl, Sereina Riniker

J Chem Inf Model· June 2021

Social Media Activity not collected for this article yet.

Sign Up to Request Social Media Analysis
R
rdScaffoldNetwork: The Scaffold Network Implementation in RDKit.
Franziska Kruger, Nikolaus Stiefl, Gregory A Landrum

J Chem Inf Model· July 2020

Social Media Activity not collected for this article yet.

Sign Up to Request Social Media Analysis
I
Improving Conformer Generation for Small Rings and Macrocycles Based on Distance Geometry and Experimental Torsional-Angle Preferences.
Shuzhe Wang, Jagna Witek, Gregory A Landrum, Sereina Riniker

J Chem Inf Model· April 2020

Social Media Activity not collected for this article yet.

Sign Up to Request Social Media Analysis
K
KNIME for reproducible cross-domain analysis of life science data.
Alexander Fillbrunn, Christian Dietz, Julianus Pfeuffer, René Rahn, Gregory A Landrum

J Biotechnol· November 2017

Social Media Activity not collected for this article yet.

Sign Up to Request Social Media Analysis
C
Chemical Topic Modeling: Exploring Molecular Data Sets Using a Common Text-Mining Approach.
Nadine Schneider, Nikolas Fechner, Gregory A Landrum, Nikolaus Stiefl

J Chem Inf Model· August 2017

Social Media Activity not collected for this article yet.

Sign Up to Request Social Media Analysis
V
Virtual-screening workflow tutorials and prospective results from the Teach-Discover-Treat competition 2014 against malaria.
Sereina Riniker, Gregory A Landrum, Floriane Montanari, Santiago D Villalba, Julie Maier

F1000Res· July 2017

Social Media Activity not collected for this article yet.

Sign Up to Request Social Media Analysis
W
What's What: The (Nearly) Definitive Guide to Reaction Role Assignment.
Nadine Schneider, Nikolaus Stiefl, Gregory A Landrum

J Chem Inf Model· December 2016

Social Media Activity not collected for this article yet.

Sign Up to Request Social Media Analysis
B
Big Data from Pharmaceutical Patents: A Computational Analysis of Medicinal Chemists' Bread and Butter.
Nadine Schneider, Daniel M Lowe, Roger A Sayle, Michael A Tarselli, Gregory A Landrum

J Med Chem· May 2016

Social Media Activity not collected for this article yet.

Sign Up to Request Social Media Analysis
B
Better Informed Distance Geometry: Using What We Know To Improve Conformation Generation.
Sereina Riniker, Gregory A Landrum

J Chem Inf Model· December 2015

Social Media Activity not collected for this article yet.

Sign Up to Request Social Media Analysis
G
Get Your Atoms in Order--An Open-Source Implementation of a Novel and Robust Molecular Canonicalization Algorithm.
Nadine Schneider, Roger A Sayle, Gregory A Landrum

J Chem Inf Model· October 2015

Social Media Activity not collected for this article yet.

Sign Up to Request Social Media Analysis
C
Corrections to "development of a novel fingerprint for chemical reactions and its application to large-scale reaction classification and similarity".
Nadine Schneider, Daniel M Lowe, Roger A Sayle, Gregory A Landrum

J Chem Inf Model· February 2015

Social Media Activity not collected for this article yet.

Sign Up to Request Social Media Analysis
D
Development of a novel fingerprint for chemical reactions and its application to large-scale reaction classification and similarity.
Nadine Schneider, Daniel M Lowe, Roger A Sayle, Gregory A Landrum

J Chem Inf Model· January 2015

Social Media Activity not collected for this article yet.

Sign Up to Request Social Media Analysis
U
Using information from historical high-throughput screens to predict active compounds.
Sereina Riniker, Yuan Wang, Jeremy L Jenkins, Gregory A Landrum

J Chem Inf Model· July 2014

Social Media Activity not collected for this article yet.

Sign Up to Request Social Media Analysis
H
Heterogeneous classifier fusion for ligand-based virtual screening: or, how decision making by committee can be a good thing.
Sereina Riniker, Nikolas Fechner, Gregory A Landrum

J Chem Inf Model· November 2013

Social Media Activity not collected for this article yet.

Sign Up to Request Social Media Analysis
S
Similarity maps - a visualization strategy for molecular fingerprints and machine-learning methods.
Sereina Riniker, Gregory A Landrum

J Cheminform· September 2013

Social Media Activity not collected for this article yet.

Sign Up to Request Social Media Analysis