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1

A screen of pharmacologically active compounds to identify ..:

Asad, Anzar ; Shahidan, Nahal O. ; de la Vega de León, Antonio...
Basic & Clinical Pharmacology & Toxicology. 133 (2023) 4 - p. 364-377 , 2023

Link: https://doi.org/10.1111/..

2

Analysis of the benefits of imputation models over traditio..:

Walter, Moritz ; Allen, Luke N. ; de la Vega de León, Antonio..
Journal of Cheminformatics. 14 (2022) 1 - p. , 2022

Link: https://doi.org/10.1186/..

3

Identification of a series of hair-cell MET channel blocker..:

Kenyon, Emma J. ; Kirkwood, Nerissa K. ; Kitcher, Siân R....
JCI Insight. 6 (2021) 7 - p. , 2021

Link: https://doi.org/10.1172/..

4

Amyloid binding and beyond: a new approach for Alzheimer's ..:

Grayson, James D. ; Baumgartner, Matthew P. ; Santos Souza, Cleide Dos...
Chemical Science. 12 (2021) 10 - p. 3768-3785 , 2021

Link: https://doi.org/10.1039/..

5

Integrating FATE/critical data studies into data science cu..:

, In: Proceedings of the 2020 Conference on Fairness, Accountability, and Transparency,

Bates, Jo ; Cameron, David ; Checco, Alessandro... - p. 425-435 , 2020

Link: https://dl.acm.org/doi/1..

6

Identification of compounds that rescue otic and myelinatio..:

Diamantopoulou, Elvira ; Baxendale, Sarah ; de la Vega de León, Antonio...
eLife. 8 (2019) - p. , 2019

Link: https://doi.org/10.7554/..

7

Effect of missing data on multitask prediction methods:

de la Vega de León, Antonio ; Chen, Beining ; Gillet, Valerie J.
Journal of Cheminformatics. 10 (2018) 1 - p. , 2018

Link: https://doi.org/10.1186/..

8

Methods for the analysis of matched molecular pairs and che..:

Vega de Leon, Antonio de la , 2016

Link: http://nbn-resolving.de/..

9

Prediction of Activity Cliffs Using Condensed Graphs of Rea..:

Horvath, Dragos ; Marcou, Gilles ; Varnek, Alexandre...
Journal of Chemical Information and Modeling. 56 (2016) 9 - p. 1631-1640 , 2016

Link: https://doi.org/10.1021/..

10

Design of chemical space networks incorporating compound di..:

de la Vega de León, Antonio ; Bajorath, Jürgen
F1000Research. 5 (2016) - p. 2634 , 2016

Link: https://doi.org/10.12688..

11

Predicting bioactive conformations and binding modes of mac..:

Anighoro, Andrew ; de la Vega de León, Antonio ; Bajorath, Jürgen
Journal of Computer-Aided Molecular Design. 30 (2016) 10 - p. 841-849 , 2016

Link: https://doi.org/10.1007/..

12

Design of chemical space networks incorporating compound di..:

de la Vega de León, Antonio ; Bajorath, Jürgen
F1000Research. 5 (2016) - p. 2634 , 2016

Link: https://doi.org/10.12688..

13

Synthesis, biological evaluation and molecular docking of N..:

Hameed, Abdul ; Khan, Khalid Mohammed ; Zehra, Syeda Tazeen...
Bioorganic Chemistry. 61 (2015) - p. 51-57 , 2015

Link: https://doi.org/10.1016/..

14

Visualization of multi-property landscapes for compound sel..:

de la Vega de León, Antonio ; Kayastha, Shilva ; Dimova, Dilyana..
Journal of Computer-Aided Molecular Design. 29 (2015) 8 - p. 695-705 , 2015

Link: https://doi.org/10.1007/..

15

Monitoring the Progression of Structure–Activity Relationsh..:

Shanmugasundaram, Veerabahu ; Zhang, Liying ; Kayastha, Shilva...
Journal of Medicinal Chemistry. 59 (2015) 9 - p. 4235-4244 , 2015

Link: https://doi.org/10.1021/..

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