Gregory A. Landrum
Orcid: 0000-0001-6279-4481
According to our database1,
Gregory A. Landrum
authored at least 26 papers
between 2006 and 2024.
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Bibliography
2024
Combining IC<sub>50</sub> or <i>K</i><sub><i>i</i></sub> Values from Different Sources Is a Source of Significant Noise.
J. Chem. Inf. Model., March, 2024
2023
SIMPD: an algorithm for generating simulated time splits for validating machine learning approaches.
J. Cheminformatics, December, 2023
J. Chem. Inf. Model., October, 2023
2022
Incorporating NOE-Derived Distances in Conformer Generation of Cyclic Peptides with Distance Geometry.
J. Chem. Inf. Model., 2022
2021
GHOST: Adjusting the Decision Threshold to Handle Imbalanced Data in Machine Learning.
J. Chem. Inf. Model., 2021
2020
Improving Conformer Generation for Small Rings and Macrocycles Based on Distance Geometry and Experimental Torsional-Angle Preferences.
J. Chem. Inf. Model., 2020
J. Chem. Inf. Model., 2020
J. Cheminformatics, 2020
2019
TeachOpenCADD-KNIME: A Teaching Platform for Computer-Aided Drug Design Using KNIME Workflows.
J. Chem. Inf. Model., 2019
2017
Chemical Topic Modeling: Exploring Molecular Data Sets Using a Common Text-Mining Approach.
J. Chem. Inf. Model., August, 2017
2016
J. Chem. Inf. Model., 2016
2015
Get Your Atoms in Order - An Open-Source Implementation of a Novel and Robust Molecular Canonicalization Algorithm.
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".
J. Chem. Inf. Model., 2015
Development of a Novel Fingerprint for Chemical Reactions and Its Application to Large-Scale Reaction Classification and Similarity.
J. Chem. Inf. Model., 2015
Better Informed Distance Geometry: Using What We Know To Improve Conformation Generation.
J. Chem. Inf. Model., 2015
2014
Using Information from Historical High-Throughput Screens to Predict Active Compounds.
J. Chem. Inf. Model., 2014
J. Cheminformatics, 2014
2013
Heterogeneous Classifier Fusion for Ligand-Based Virtual Screening: Or, How Decision Making by Committee Can Be a Good Thing.
J. Chem. Inf. Model., 2013
Similarity maps - a visualization strategy for molecular fingerprints and machine-learning methods.
J. Cheminformatics, 2013
J. Cheminformatics, 2013
Reproducibility in cheminformatics and computational chemistry research: certainly we can do better than this.
J. Cheminformatics, 2013
2011
MultiMCS: A Fast Algorithm for the Maximum Common Substructure Problem on Multiple Molecules.
J. Chem. Inf. Model., 2011
Making sure there's a "give" associated with the "take": producing and using open-source software in big pharma.
J. Cheminformatics, 2011
2006
Feature-map vectors: a new class of informative descriptors for computational drug discovery.
J. Comput. Aided Mol. Des., 2006