Gregory A. Landrum

According to our database, Gregory A. Landrum authored at least 27 papers between 2006 and 2024.

Collaborative distances:

• Dijkstra number of four.
• Erdős number of three.

2024

Combining IC₅₀ or <i>K</i>_<i>i</i> Values from Different Sources Is a Source of Significant Noise.

Gregory A. Landrum, Sereina Riniker

J. Chem. Inf. Model., March, 2024

lwreg: A Lightweight System for Chemical Registration and Data Storage.

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

J. Chem. Inf. Model., 2024

2023

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

J. Cheminformatics, December, 2023

DASH: Dynamic Attention-Based Substructure Hierarchy for Partial Charge Assignment.

Marc Lehner, Paul Katzberger, Niels Maeder, Carl C. G. Schiebroek, Jakob Teetz, Gregory A. Landrum, Sereina Riniker

J. Chem. Inf. Model., October, 2023

2022

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, Sarah J. Robinson, Bryan Martin, Jeffrey K. Holden, Jeffrey Y. K. Tom, Anastasia C. Murthy, Nataliya Popovych, Sereina Riniker

J. Chem. Inf. Model., 2022

2021

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., 2021

2020

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., 2020

rdScaffoldNetwork: The Scaffold Network Implementation in RDKit.

Franziska Kruger, Nikolaus Stiefl, Gregory A. Landrum

J. Chem. Inf. Model., 2020

An open source chemical structure curation pipeline using RDKit.

A. Patrícia Bento, Anne Hersey, Eloy Felix, Gregory A. Landrum, Anna Gaulton, Francis Atkinson, Louisa J. Bellis, Marleen De Veij, Andrew R. Leach

J. Cheminformatics, 2020

2019

TeachOpenCADD-KNIME: A Teaching Platform for Computer-Aided Drug Design Using KNIME Workflows.

Dominique Sydow, Michele Wichmann, Jaime Rodríguez-Guerra, Daria Goldmann, Gregory A. Landrum, Andrea Volkamer

J. Chem. Inf. Model., 2019

2017

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

2016

What's What: The (Nearly) Definitive Guide to Reaction Role Assignment.

Nadine Schneider, Nikolaus Stiefl, Gregory A. Landrum

J. Chem. Inf. Model., 2016

2015

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., 2015

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., 2015

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., 2015

Better Informed Distance Geometry: Using What We Know To Improve Conformation Generation.

Sereina Riniker, Gregory A. Landrum

J. Chem. Inf. Model., 2015

2014

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., 2014

The integration of Open3DTOOLS into the RDKit and KNIME.

Paolo Tosco, Nikolaus Stiefl, Gregory A. Landrum

J. Cheminformatics, 2014

Bringing the MMFF force field to the RDKit: implementation and validation.

Paolo Tosco, Nikolaus Stiefl, Gregory A. Landrum

J. Cheminformatics, 2014

2013

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., 2013

Similarity maps - a visualization strategy for molecular fingerprints and machine-learning methods.

Sereina Riniker, Gregory A. Landrum

J. Cheminformatics, 2013

Open-source platform to benchmark fingerprints for ligand-based virtual screening.

Sereina Riniker, Gregory A. Landrum

J. Cheminformatics, 2013

Get your chemistry right with KNIME.

Thorsten Meinl, Gregory A. Landrum

J. Cheminformatics, 2013

Reproducibility in cheminformatics and computational chemistry research: certainly we can do better than this.

Gregory A. Landrum

J. Cheminformatics, 2013

2011

MultiMCS: A Fast Algorithm for the Maximum Common Substructure Problem on Multiple Molecules.

Ramesh Hariharan, Anand Janakiraman, Ramaswamy Nilakantan, Bhupender Singh, Sajith Varghese, Gregory A. Landrum, Ansgar Schuffenhauer

J. Chem. Inf. Model., 2011

Making sure there's a "give" associated with the "take": producing and using open-source software in big pharma.

Gregory A. Landrum, Richard A. Lewis, Andrew Palmer, Nikolaus Stiefl, Anna Vulpetti

J. Cheminformatics, 2011

2006

Feature-map vectors: a new class of informative descriptors for computational drug discovery.

Gregory A. Landrum, Julie Penzotti, Santosh Putta

J. Comput. Aided Mol. Des., 2006