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Gregory A. Landrum
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2020 – today
- 2024
- [j26]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) - 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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last updated on 2024-06-10 20:28 CEST by the dblp team
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