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Landrum, Gregory A.
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1

Combining IC50 or Ki Values from Different Sources Is a Sou..:

Landrum, Gregory A. ; Riniker, Sereina
Journal of Chemical Information and Modeling.  64 (2024)  5 - p. 1560-1567 , 2024
Link: https://doi.org/10.1021/..
 
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2

DASH: Dynamic Attention-Based Substructure Hierarchy for Pa..:

Lehner, Marc T. ; Katzberger, Paul ; Maeder, Niels...
Journal of Chemical Information and Modeling.  63 (2023)  19 - p. 6014-6028 , 2023
Link: https://doi.org/10.1021/..
 
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3

The ChEMBL Database in 2023: a drug discovery platform span..:

Zdrazil, Barbara ; Felix, Eloy ; Hunter, Fiona...
Nucleic Acids Research.  52 (2023)  D1 - p. D1180-D1192 , 2023
Link: https://doi.org/10.1093/..
 
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4

SIMPD: an algorithm for generating simulated time splits fo..:

Landrum, Gregory A. ; Beckers, Maximilian ; Lanini, Jessica...
Journal of Cheminformatics.  15 (2023)  1 - p. , 2023
Link: https://doi.org/10.1186/..
 
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5

Incorporating NOE-Derived Distances in Conformer Generation..:

Wang, Shuzhe ; Krummenacher, Kajo ; Landrum, Gregory A....
Journal of Chemical Information and Modeling.  62 (2022)  3 - p. 472-485 , 2022
Link: https://doi.org/10.1021/..
 
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6

GHOST: Adjusting the Decision Threshold to Handle Imbalance..:

Esposito, Carmen ; Landrum, Gregory A. ; Schneider, Nadine..
Journal of Chemical Information and Modeling.  61 (2021)  6 - p. 2623-2640 , 2021
Link: https://doi.org/10.1021/..
 
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7

Improving Conformer Generation for Small Rings and Macrocyc..:

Wang, Shuzhe ; Witek, Jagna ; Landrum, Gregory A..
Journal of Chemical Information and Modeling.  60 (2020)  4 - p. 2044-2058 , 2020
Link: https://doi.org/10.1021/..
 
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8

rdScaffoldNetwork: The Scaffold Network Implementation in R..:

Kruger, Franziska ; Stiefl, Nikolaus ; Landrum, Gregory A.
Journal of Chemical Information and Modeling.  60 (2020)  7 - p. 3331-3335 , 2020
Link: https://doi.org/10.1021/..
 
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9

TeachOpenCADD-KNIME: A Teaching Platform for Computer-Aided..:

Sydow, Dominique ; Wichmann, Michele ; Rodríguez-Guerra, Jaime...
Journal of Chemical Information and Modeling.  59 (2019)  10 - p. 4083-4086 , 2019
Link: https://doi.org/10.1021/..
 
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10

Virtual-screening workflow tutorials and prospective result..:

Riniker, Sereina ; Landrum, Gregory A. ; Montanari, Floriane...
F1000Research.  6 (2018)  - p. 1136 , 2018
Link: https://doi.org/10.12688..
 
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11

Chemical Topic Modeling: Exploring Molecular Data Sets Usin..:

Schneider, Nadine ; Fechner, Nikolas ; Landrum, Gregory A..
Journal of Chemical Information and Modeling.  57 (2017)  8 - p. 1816-1831 , 2017
Link: https://doi.org/10.1021/..
 
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12

KNIME for reproducible cross-domain analysis of life scienc..:

Fillbrunn, Alexander ; Dietz, Christian ; Pfeuffer, Julianus...
Journal of Biotechnology.  261 (2017)  - p. 149-156 , 2017
Link: https://doi.org/10.1016/..
 
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13

Virtual-screening workflow tutorials and prospective result..:

Riniker, Sereina ; Landrum, Gregory A. ; Montanari, Floriane...
F1000Research.  6 (2017)  - p. 1136 , 2017
Link: https://doi.org/10.12688..
 
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14

What's What: The (Nearly) Definitive Guide to Reaction Role..:

Schneider, Nadine ; Stiefl, Nikolaus ; Landrum, Gregory A.
Journal of Chemical Information and Modeling.  56 (2016)  12 - p. 2336-2346 , 2016
Link: https://doi.org/10.1021/..
 
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15

Big Data from Pharmaceutical Patents: A Computational Analy..:

Schneider, Nadine ; Lowe, Daniel M. ; Sayle, Roger A...
Journal of Medicinal Chemistry.  59 (2016)  9 - p. 4385-4402 , 2016
Link: https://doi.org/10.1021/..
 
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