Antonio de la Vega de León

Publication Activity (10 Years)

Years Active: 2012-2022
Publications (10 Years): 6

Top Topics

Optimal Selection

Global Optimization

Support Vector Machine Classification

Top Venues

J. Cheminformatics

J. Chem. Inf. Model.

J. Comput. Aided Mol. Des.

Publications

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) (2022)
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)
Antonio de la Vega de León, Beining Chen, Valerie J. Gillet
Effect of missing data on multitask prediction methods. J. Cheminformatics 10 (1) (2018)
Antonio de la Vega de León, Jürgen Bajorath
Design of chemical space networks incorporating compound distance relationships. F1000Research 5 (2016)
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) (2016)
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) (2016)
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) (2015)
Antonio de la Vega de León, Jürgen Bajorath
Compound optimization through data set-dependent chemical transformations. J. Cheminformatics 6 (S-1) (2014)
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) (2014)
Antonio de la Vega de León, Jürgen Bajorath
Compound Optimization through Data Set-Dependent Chemical Transformations. J. Chem. Inf. Model. 53 (6) (2013)
Antonio de la Vega de León, Jürgen Bajorath
Design of a Three-Dimensional Multitarget Activity Landscape. J. Chem. Inf. Model. 52 (11) (2012)