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ORCIDGregory A. Landrum
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2020 – today
- 2024
[j28]Gregory A. Landrum
, Sereina Riniker:
Combining IC50 or Ki Values from Different Sources Is a Source of Significant Noise. J. Chem. Inf. Model. 64(5): 1560-1567 (2024)- [j27]Gregory A. Landrum, Jessica Braun, Paul Katzberger, Marc Lehner, Sereina Riniker:
lwreg: A Lightweight System for Chemical Registration and Data Storage. J. Chem. Inf. Model. 64(16): 6247-6252 (2024) - [j26]Jessica Braun, Paul Katzberger, Gregory A. Landrum, Sereina Riniker:
Understanding and Quantifying Molecular Flexibility: Torsion Angular Bin Strings. J. Chem. Inf. Model. 64(20): 7917-7924 (2024) - 2023
- [j25]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): 119 (2023) - [j24]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): 6014-6028 (2023) - 2022
- [j23]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): 472-485 (2022) - 2021
- [j22]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): 2623-2640 (2021) - 2020
- [j21]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): 51 (2020) - [j20]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): 2044-2058 (2020) - [j19]Franziska Kruger, Nikolaus Stiefl, Gregory A. Landrum:
rdScaffoldNetwork: The Scaffold Network Implementation in RDKit. J. Chem. Inf. Model. 60(7): 3331-3335 (2020)
2010 – 2019
- 2019
- [j18]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): 4083-4086 (2019) - 2017
- [j17]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): 1816-1831 (2017) - 2016
- [j16]Nadine Schneider, Nikolaus Stiefl, Gregory A. Landrum:
What's What: The (Nearly) Definitive Guide to Reaction Role Assignment. J. Chem. Inf. Model. 56(12): 2336-2346 (2016) - 2015
- [j15]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): 39-53 (2015) - [j14]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): 474 (2015) - [j13]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): 2111-2120 (2015) - [j12]Sereina Riniker, Gregory A. Landrum:
Better Informed Distance Geometry: Using What We Know To Improve Conformation Generation. J. Chem. Inf. Model. 55(12): 2562-2574 (2015) - 2014
- [j11]Paolo Tosco, Nikolaus Stiefl, Gregory A. Landrum:
Bringing the MMFF force field to the RDKit: implementation and validation. J. Cheminformatics 6(1): 37 (2014) - [j10]Paolo Tosco, Nikolaus Stiefl, Gregory A. Landrum:
The integration of Open3DTOOLS into the RDKit and KNIME. J. Cheminformatics 6(S-1): 8 (2014) - [j9]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): 1880-1891 (2014) - 2013
- [j8]Thorsten Meinl, Gregory A. Landrum:
Get your chemistry right with KNIME. J. Cheminformatics 5(S-1): 1 (2013) - [j7]Gregory A. Landrum:
Reproducibility in cheminformatics and computational chemistry research: certainly we can do better than this. J. Cheminformatics 5(S-1): 4 (2013) - [j6]Sereina Riniker, Gregory A. Landrum:
Open-source platform to benchmark fingerprints for ligand-based virtual screening. J. Cheminformatics 5: 26 (2013) - [j5]Sereina Riniker, Gregory A. Landrum:
Similarity maps - a visualization strategy for molecular fingerprints and machine-learning methods. J. Cheminformatics 5: 43 (2013) - [j4]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): 2829-2836 (2013) - 2011
- [j3]Gregory A. Landrum, Richard A. 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): 3 (2011) - [j2]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): 788-806 (2011)
2000 – 2009
- 2006
- [j1]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): 751-762 (2006)
Coauthor Index
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