Design of a Three-Dimensional Multitarget Activity Landscape. - Antonio de la Vega de León; Jürgen Bajorath (J. Chem. Inf. Model., 2012)

Compound Optimization through Data Set-Dependent Chemical Transformations. - Antonio de la Vega de León; Jürgen Bajorath (J. Chem. Inf. Model., 2013)

Prediction of Compound Potency Changes in Matched Molecular Pairs Using Support Vector Regression. - Antonio de la Vega de León; Jürgen Bajorath (J. Chem. Inf. Model., 2014)

Visualization of multi-property landscapes for compound selection and optimization. - Antonio de la Vega de León; Shilva Kayastha; Dilyana Dimova; Thomas Schultz 001; Jürgen Bajorath (J. Comput. Aided Mol. Des., 2015)

Design of chemical space networks incorporating compound distance relationships. - Antonio de la Vega de León; Jürgen Bajorath (F1000Research, 2016)

Predicting bioactive conformations and binding modes of macrocycles. - Andrew Anighoro; Antonio de la Vega de León; Jürgen Bajorath (J. Comput. Aided Mol. Des., 2016)

Prediction of Activity Cliffs Using Condensed Graphs of Reaction Representations, Descriptor Recombination, Support Vector Machine Classification, and Support Vector Regression. - Dragos Horvath; Gilles Marcou; Alexandre Varnek; Shilva Kayastha; Antonio de la Vega de León; Jürgen Bajorath (J. Chem. Inf. Model., 2016)

Methods for the Analysis of Matched Molecular Pairs and Chemical Space Representations - Antonio de la Vega de León (2016)

Effect of missing data on multitask prediction methods. - Antonio de la Vega de León; Beining Chen; Valerie J. Gillet (J. Cheminformatics, 2018)

Integrating FATE/critical data studies into data science curricula: where are we going and how do we get there? - Jo Bates; David Cameron; Alessandro Checco; Paul D. Clough; Frank Hopfgartner; Suvodeep Mazumdar; Laura Sbaffi; Peter Stordy; Antonio de la Vega de León (FAT*, 2020)

Analysis of the benefits of imputation models over traditional QSAR models for toxicity prediction. - Moritz Walter; Luke N. Allen; Antonio de la Vega de León; Samuel J. Webb; Valerie J. Gillet (J. Cheminformatics, 2022)