Gregory A. Landrum

29 papers Journal 29

Year	Rank	Type	Title / Venue / Authors
2025	J	`jnl`	Unraveling Torsional Preferences: Comparative Analysis of Torsion Motif Torsional-Angle Distributions across Different Environments. J. Chem. Inf. Model. Jessica Braun, Paul Katzberger, Gregory A. Landrum, Djahan Lamei, Sereina Riniker
2024	J	`jnl`	Combining IC J. Chem. Inf. Model. Gregory A. Landrum, Sereina Riniker
2024	J	`jnl`	Understanding and Quantifying Molecular Flexibility: Torsion Angular Bin Strings. J. Chem. Inf. Model. Jessica Braun, Paul Katzberger, Gregory A. Landrum, Sereina Riniker
2024	J	`jnl`	lwreg: A Lightweight System for Chemical Registration and Data Storage. J. Chem. Inf. Model. Gregory A. Landrum, Jessica Braun, Paul Katzberger, Marc Lehner, Sereina Riniker
2023	J	`jnl`	DASH: Dynamic Attention-Based Substructure Hierarchy for Partial Charge Assignment. J. Chem. Inf. Model. Marc Lehner, Paul Katzberger, Niels Maeder, Carl C. G. Schiebroek, Jakob Teetz, Gregory A. Landrum, Sereina Riniker
2023	J	`jnl`	SIMPD: an algorithm for generating simulated time splits for validating machine learning approaches. J. Cheminformatics Gregory A. Landrum, Maximilian Beckers, Jessica Lanini, Nadine Schneider, Nikolaus Stiefl, Sereina Riniker
2022	J	`jnl`	Incorporating NOE-Derived Distances in Conformer Generation of Cyclic Peptides with Distance Geometry. J. Chem. Inf. Model. 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
2021	J	`jnl`	GHOST: Adjusting the Decision Threshold to Handle Imbalanced Data in Machine Learning. J. Chem. Inf. Model. Carmen Esposito, Gregory A. Landrum, Nadine Schneider, Nikolaus Stiefl, Sereina Riniker
2020	J	`jnl`	An open source chemical structure curation pipeline using RDKit. J. Cheminformatics A. Patrícia Bento, Anne Hersey, Eloy Felix, Gregory A. Landrum, Anna Gaulton, Francis Atkinson, Louisa J. Bellis, Marleen De Veij, Andrew R. Leach
2020	J	`jnl`	Improving Conformer Generation for Small Rings and Macrocycles Based on Distance Geometry and Experimental Torsional-Angle Preferences. J. Chem. Inf. Model. Shuzhe Wang, Jagna Witek, Gregory A. Landrum, Sereina Riniker
2020	J	`jnl`	rdScaffoldNetwork: The Scaffold Network Implementation in RDKit. J. Chem. Inf. Model. Franziska Kruger, Nikolaus Stiefl, Gregory A. Landrum
2019	J	`jnl`	TeachOpenCADD-KNIME: A Teaching Platform for Computer-Aided Drug Design Using KNIME Workflows. J. Chem. Inf. Model. Dominique Sydow, Michele Wichmann, Jaime Rodríguez-Guerra, Daria Goldmann, Gregory A. Landrum, Andrea Volkamer
2017	J	`jnl`	Chemical Topic Modeling: Exploring Molecular Data Sets Using a Common Text-Mining Approach. J. Chem. Inf. Model. Nadine Schneider, Nikolas Fechner, Gregory A. Landrum, Nikolaus Stiefl
2016	J	`jnl`	What's What: The (Nearly) Definitive Guide to Reaction Role Assignment. J. Chem. Inf. Model. Nadine Schneider, Nikolaus Stiefl, Gregory A. Landrum
2015	J	`jnl`	Better Informed Distance Geometry: Using What We Know To Improve Conformation Generation. J. Chem. Inf. Model. Sereina Riniker, Gregory A. Landrum
2015	J	`jnl`	Corrections to "Development of a Novel Fingerprint for Chemical Reactions and Its Application to Large-Scale Reaction Classification and Similarity". J. Chem. Inf. Model. Nadine Schneider, Daniel M. Lowe, Roger A. Sayle, Gregory A. Landrum
2015	J	`jnl`	Development of a Novel Fingerprint for Chemical Reactions and Its Application to Large-Scale Reaction Classification and Similarity. J. Chem. Inf. Model. Nadine Schneider, Daniel M. Lowe, Roger A. Sayle, Gregory A. Landrum
2015	J	`jnl`	Get Your Atoms in Order - An Open-Source Implementation of a Novel and Robust Molecular Canonicalization Algorithm. J. Chem. Inf. Model. Nadine Schneider, Roger A. Sayle, Gregory A. Landrum
2014	J	`jnl`	Bringing the MMFF force field to the RDKit: implementation and validation. J. Cheminformatics Paolo Tosco, Nikolaus Stiefl, Gregory A. Landrum
2014	J	`jnl`	The integration of Open3DTOOLS into the RDKit and KNIME. J. Cheminformatics Paolo Tosco, Nikolaus Stiefl, Gregory A. Landrum
2014	J	`jnl`	Using Information from Historical High-Throughput Screens to Predict Active Compounds. J. Chem. Inf. Model. Sereina Riniker, Yuan Wang, Jeremy L. Jenkins, Gregory A. Landrum
2013	J	`jnl`	Get your chemistry right with KNIME. J. Cheminformatics Thorsten Meinl, Gregory A. Landrum
2013	J	`jnl`	Heterogeneous Classifier Fusion for Ligand-Based Virtual Screening: Or, How Decision Making by Committee Can Be a Good Thing. J. Chem. Inf. Model. Sereina Riniker, Nikolas Fechner, Gregory A. Landrum
2013	J	`jnl`	Open-source platform to benchmark fingerprints for ligand-based virtual screening. J. Cheminformatics Sereina Riniker, Gregory A. Landrum
2013	J	`jnl`	Reproducibility in cheminformatics and computational chemistry research: certainly we can do better than this. J. Cheminformatics Gregory A. Landrum
2013	J	`jnl`	Similarity maps - a visualization strategy for molecular fingerprints and machine-learning methods. J. Cheminformatics Sereina Riniker, Gregory A. Landrum
2011	J	`jnl`	Making sure there's a "give" associated with the "take": producing and using open-source software in big pharma. J. Cheminformatics Gregory A. Landrum, Richard A. Lewis, Andrew Palmer, Nikolaus Stiefl, Anna Vulpetti
2011	J	`jnl`	MultiMCS: A Fast Algorithm for the Maximum Common Substructure Problem on Multiple Molecules. J. Chem. Inf. Model. Ramesh Hariharan, Anand Janakiraman, Ramaswamy Nilakantan, Bhupender Singh, Sajith Varghese, Gregory A. Landrum, Ansgar Schuffenhauer
2006	J	`jnl`	Feature-map vectors: a new class of informative descriptors for computational drug discovery. J. Comput. Aided Mol. Des. Gregory A. Landrum, Julie Penzotti, Santosh Putta