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ORCIDAntonio de la Vega de León
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Books and Theses
- 2016
[b1]Antonio de la Vega de León:
Methods for the Analysis of Matched Molecular Pairs and Chemical Space Representations. University of Bonn, Germany, 2016
Journal Articles
- 2022
- [j9]Moritz Walter
, Luke N. Allen, Antonio de la Vega de León, Samuel J. Webb, Valerie J. Gillet:
Analysis of the benefits of imputation models over traditional QSAR models for toxicity prediction. J. Cheminformatics 14(1): 32 (2022) - 2018
- [j8]Antonio de la Vega de León, Beining Chen, Valerie J. Gillet:
Effect of missing data on multitask prediction methods. J. Cheminformatics 10(1): 26 (2018) - 2016
- [j7]Andrew Anighoro, Antonio de la Vega de León, Jürgen Bajorath:
Predicting bioactive conformations and binding modes of macrocycles. J. Comput. Aided Mol. Des. 30(10): 841-849 (2016) - [j6]Dragos Horvath, Gilles Marcou, Alexandre Varnek, Shilva Kayastha, Antonio de la Vega de León, Jürgen Bajorath:
Prediction of Activity Cliffs Using Condensed Graphs of Reaction Representations, Descriptor Recombination, Support Vector Machine Classification, and Support Vector Regression. J. Chem. Inf. Model. 56(9): 1631-1640 (2016) - 2015
- [j5]Antonio de la Vega de León, Shilva Kayastha, Dilyana Dimova, Thomas Schultz, Jürgen Bajorath:
Visualization of multi-property landscapes for compound selection and optimization. J. Comput. Aided Mol. Des. 29(8): 695-705 (2015) - 2014
- [j4]Antonio de la Vega de León, Jürgen Bajorath:
Compound optimization through data set-dependent chemical transformations. J. Cheminformatics 6(S-1): 5 (2014) - [j3]Antonio de la Vega de León, Jürgen Bajorath:
Prediction of Compound Potency Changes in Matched Molecular Pairs Using Support Vector Regression. J. Chem. Inf. Model. 54(10): 2654-2663 (2014) - 2013
- [j2]Antonio de la Vega de León, Jürgen Bajorath:
Compound Optimization through Data Set-Dependent Chemical Transformations. J. Chem. Inf. Model. 53(6): 1263-1271 (2013) - 2012
- [j1]Antonio de la Vega de León, Jürgen Bajorath:
Design of a Three-Dimensional Multitarget Activity Landscape. J. Chem. Inf. Model. 52(11): 2876-2883 (2012)
Conference and Workshop Papers
- 2020
- [c1]Jo Bates, David Cameron, Alessandro Checco, Paul D. Clough, Frank Hopfgartner, Suvodeep Mazumdar, Laura Sbaffi, Peter Stordy, Antonio de la Vega de León:
Integrating FATE/critical data studies into data science curricula: where are we going and how do we get there? FAT* 2020: 425-435
Informal and Other Publications
- 2016
- [i1]Antonio de la Vega de León, Jürgen Bajorath:
Design of chemical space networks incorporating compound distance relationships. F1000Research 5: 2634 (2016)
Coauthor Index
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