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)

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)

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)

Reproducibility in cheminformatics and computational chemistry research: certainly we can do better than this. - Gregory A. Landrum (J. Cheminformatics, 2013)

Get your chemistry right with KNIME. - Thorsten Meinl; 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)

Similarity maps - a visualization strategy for molecular fingerprints and machine-learning methods. - Sereina Riniker; Gregory A. Landrum (J. Cheminformatics, 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)

Bringing the MMFF force field to the RDKit: implementation and validation. - Paolo Tosco; Nikolaus Stiefl; Gregory A. Landrum (J. Cheminformatics, 2014)

The integration of Open3DTOOLS into the RDKit and KNIME. - Paolo Tosco; Nikolaus Stiefl; Gregory A. Landrum (J. Cheminformatics, 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)

Better Informed Distance Geometry: Using What We Know To Improve Conformation Generation. - Sereina Riniker; 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)

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)

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)

What's What: The (Nearly) Definitive Guide to Reaction Role Assignment. - Nadine Schneider; Nikolaus Stiefl; Gregory A. Landrum (J. Chem. Inf. Model., 2016)

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., 2017)

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)

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)

rdScaffoldNetwork: The Scaffold Network Implementation in RDKit. - Franziska Kruger; Nikolaus Stiefl; Gregory A. Landrum (J. Chem. Inf. Model., 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)

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)

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)

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., 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, 2023)

Understanding and Quantifying Molecular Flexibility: Torsion Angular Bin Strings. - Jessica Braun; Paul Katzberger; Gregory A. Landrum; Sereina Riniker (J. Chem. Inf. Model., 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)

Combining IC50 or Ki Values from Different Sources Is a Source of Significant Noise. - Gregory A. Landrum; Sereina Riniker (J. Chem. Inf. Model., 2024)