Gregory A. Landrum

Publication Activity (10 Years)

Years Active: 2006-2024
Publications (10 Years): 15

Top Topics

Chemical Reactions

Fingerprint Classification

Definitive Guide

Top Venues

J. Chem. Inf. Model.

J. Cheminformatics

Publications

Gregory A. Landrum, Sereina Riniker
Values from Different Sources Is a Source of Significant Noise. J. Chem. Inf. Model. 64 (5) (2024)
Marc Lehner, Paul Katzberger, Niels Maeder, Carl C. G. Schiebroek, Jakob Teetz, Gregory A. Landrum, Sereina Riniker
DASH: Dynamic Attention-Based Substructure Hierarchy for Partial Charge Assignment. J. Chem. Inf. Model. 63 (19) (2023)
Gregory A. Landrum, Maximilian Beckers, Jessica Lanini, Nadine Schneider, Nikolaus Stiefl, Sereina Riniker
SIMPD: an algorithm for generating simulated time splits for validating machine learning approaches. J. Cheminformatics 15 (1) (2023)
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
Incorporating NOE-Derived Distances in Conformer Generation of Cyclic Peptides with Distance Geometry. J. Chem. Inf. Model. 62 (3) (2022)
Carmen Esposito, Gregory A. Landrum, Nadine Schneider, Nikolaus Stiefl, Sereina Riniker
GHOST: Adjusting the Decision Threshold to Handle Imbalanced Data in Machine Learning. J. Chem. Inf. Model. 61 (6) (2021)
A. Patrícia Bento, Anne Hersey, Eloy Felix, Gregory A. Landrum, Anna Gaulton, Francis Atkinson, Louisa J. Bellis, Marleen De Veij, Andrew R. Leach
An open source chemical structure curation pipeline using RDKit. J. Cheminformatics 12 (1) (2020)
Shuzhe Wang, Jagna Witek, Gregory A. Landrum, Sereina Riniker
Improving Conformer Generation for Small Rings and Macrocycles Based on Distance Geometry and Experimental Torsional-Angle Preferences. J. Chem. Inf. Model. 60 (4) (2020)
Franziska Kruger, Nikolaus Stiefl, Gregory A. Landrum
rdScaffoldNetwork: The Scaffold Network Implementation in RDKit. J. Chem. Inf. Model. 60 (7) (2020)
Dominique Sydow, Michele Wichmann, Jaime Rodríguez-Guerra, Daria Goldmann, Gregory A. Landrum, Andrea Volkamer
TeachOpenCADD-KNIME: A Teaching Platform for Computer-Aided Drug Design Using KNIME Workflows. J. Chem. Inf. Model. 59 (10) (2019)
Nadine Schneider, Nikolas Fechner, Gregory A. Landrum, Nikolaus Stiefl
Chemical Topic Modeling: Exploring Molecular Data Sets Using a Common Text-Mining Approach. J. Chem. Inf. Model. 57 (8) (2017)
Nadine Schneider, Nikolaus Stiefl, Gregory A. Landrum
What's What: The (Nearly) Definitive Guide to Reaction Role Assignment. J. Chem. Inf. Model. 56 (12) (2016)
Nadine Schneider, Roger A. Sayle, Gregory A. Landrum
Get Your Atoms in Order - An Open-Source Implementation of a Novel and Robust Molecular Canonicalization Algorithm. J. Chem. Inf. Model. 55 (10) (2015)
Nadine Schneider, Daniel M. Lowe, Roger A. Sayle, Gregory A. Landrum
Corrections to "Development of a Novel Fingerprint for Chemical Reactions and Its Application to Large-Scale Reaction Classification and Similarity". J. Chem. Inf. Model. 55 (2) (2015)
Nadine Schneider, Daniel M. Lowe, Roger A. Sayle, Gregory A. Landrum
Development of a Novel Fingerprint for Chemical Reactions and Its Application to Large-Scale Reaction Classification and Similarity. J. Chem. Inf. Model. 55 (1) (2015)
Sereina Riniker, Gregory A. Landrum
Better Informed Distance Geometry: Using What We Know To Improve Conformation Generation. J. Chem. Inf. Model. 55 (12) (2015)
Paolo Tosco, Nikolaus Stiefl, Gregory A. Landrum
Bringing the MMFF force field to the RDKit: implementation and validation. J. Cheminformatics 6 (1) (2014)
Sereina Riniker, Yuan Wang, Jeremy L. Jenkins, Gregory A. Landrum
Using Information from Historical High-Throughput Screens to Predict Active Compounds. J. Chem. Inf. Model. 54 (7) (2014)
Paolo Tosco, Nikolaus Stiefl, Gregory A. Landrum
The integration of Open3DTOOLS into the RDKit and KNIME. J. Cheminformatics 6 (S-1) (2014)
Sereina Riniker, Gregory A. Landrum
Open-source platform to benchmark fingerprints for ligand-based virtual screening. J. Cheminformatics 5 (2013)
Sereina Riniker, Gregory A. Landrum
Similarity maps - a visualization strategy for molecular fingerprints and machine-learning methods. J. Cheminformatics 5 (2013)
Sereina Riniker, Nikolas Fechner, Gregory A. Landrum
Heterogeneous Classifier Fusion for Ligand-Based Virtual Screening: Or, How Decision Making by Committee Can Be a Good Thing. J. Chem. Inf. Model. 53 (11) (2013)
Thorsten Meinl, Gregory A. Landrum
Get your chemistry right with KNIME. J. Cheminformatics 5 (S-1) (2013)
Gregory A. Landrum
Reproducibility in cheminformatics and computational chemistry research: certainly we can do better than this. J. Cheminformatics 5 (S-1) (2013)
Ramesh Hariharan, Anand Janakiraman, Ramaswamy Nilakantan, Bhupender Singh, Sajith Varghese, Gregory A. Landrum, Ansgar Schuffenhauer
MultiMCS: A Fast Algorithm for the Maximum Common Substructure Problem on Multiple Molecules. J. Chem. Inf. Model. 51 (4) (2011)
Gregory A. Landrum, Richard Lewis, Andrew Palmer, Nikolaus Stiefl, Anna Vulpetti
Making sure there's a "give" associated with the "take": producing and using open-source software in big pharma. J. Cheminformatics 3 (S-1) (2011)
Gregory A. Landrum, Julie Penzotti, Santosh Putta
Feature-map vectors: a new class of informative descriptors for computational drug discovery. J. Comput. Aided Mol. Des. 20 (12) (2006)