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2020 – today
- 2024
[j5]Cas Wognum, Jeremy R. Ash, Matteo Aldeghi, Raquel Rodríguez-Pérez, Cheng Fang
, Alan C. Cheng, Daniel J. Price, Djork-Arné Clevert, Ola Engkvist, W. Patrick Walters:
A call for an industry-led initiative to critically assess machine learning for real-world drug discovery. Nat. Mac. Intell. 6(10): 1120-1121 (2024)- 2022
- [j4]Jeremy R. Ash, Jacqueline M. Hughes-Oliver:
Confidence bands and hypothesis tests for hit enrichment curves. J. Cheminformatics 14(1): 50 (2022) - [i3]Jeremy R. Ash, Laura Lancaster, Chris Gotwalt:
A Method for Controlling Extrapolation when Visualizing and Optimizing the Prediction Profiles of Statistical and Machine Learning Models. CoRR abs/2201.05236 (2022)
2010 – 2019
- 2019
- [j3]Jeremy R. Ash, Mélaine A. Kuenemann, Daniel M. Rotroff, Alison A. Motsinger-Reif, Denis Fourches:
Cheminformatics approach to exploring and modeling trait-associated metabolite profiles. J. Cheminformatics 11(1): 43:1-43:15 (2019) - [i2]Jeremy R. Ash, Jacqueline M. Hughes-Oliver:
Confidence Bands and Hypothesis Test Methods for Recall and Precision Curves at Extremely Small Fractions with Applications to Drug Discovery. CoRR abs/1912.09526 (2019) - 2018
- [j2]Jeremy R. Ash, Jacqueline M. Hughes-Oliver:
chemmodlab: a cheminformatics modeling laboratory R package for fitting and assessing machine learning models. J. Cheminformatics 10(1): 57:1-57:20 (2018) - [i1]Jeremy R. Ash, Jacqueline M. Hughes-Oliver:
chemmodlab: A Cheminformatics Modeling Laboratory for Fitting and Assessing Machine Learning Models. CoRR abs/1807.00243 (2018) - 2017
- [j1]Jeremy R. Ash, Denis Fourches:
Characterizing the Chemical Space of ERK2 Kinase Inhibitors Using Descriptors Computed from Molecular Dynamics Trajectories. J. Chem. Inf. Model. 57(6): 1286-1299 (2017)
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