List of works - Antonio de la Vega de León

Advancing the activity cliff concept, part II.

scientific article published on 18 March 2014

Chemical space visualization: transforming multidimensional chemical spaces into similarity-based molecular networks

scientific article published on 30 August 2016

Compound optimization through data set-dependent chemical transformations

scientific article

Design of a three-dimensional multitarget activity landscape

scientific article published on 07 November 2012

Design of chemical space networks incorporating compound distance relationships

scientific article (publication date: 2016)

Effect of missing data on multitask prediction methods

scientific article published on 22 May 2018

Formation of activity cliffs is accompanied by systematic increases in ligand efficiency from lowly to highly potent compounds

scientific article published on 30 January 2014

Identification of a series of hair-cell MET channel blockers that protect against aminoglycoside-induced ototoxicity

scientific article published on 08 April 2021

Identification of compounds that rescue otic and myelination defects in the zebrafish adgrg6 (gpr126) mutant

scientific article published on 10 June 2019

Matched molecular pair-based data sets for computer-aided medicinal chemistry

scientific article

Monitoring the Progression of Structure-Activity Relationship Information during Lead Optimization

scientific article published on 16 November 2015

Predicting bioactive conformations and binding modes of macrocycles

scientific article published on 21 September 2016

Prediction of Activity Cliffs Using Condensed Graphs of Reaction Representations, Descriptor Recombination, Support Vector Machine Classification, and Support Vector Regression

scientific article published on 26 August 2016

Prediction of compound potency changes in matched molecular pairs using support vector regression

scientific article

Synthesis, biological evaluation and molecular docking of N-phenyl thiosemicarbazones as urease inhibitors

scientific article published on 22 June 2015

Systematic Identification of Matching Molecular Series and Mapping of Screening Hits

scientific article

Visualization of multi-property landscapes for compound selection and optimization

scientific article

List of works by Antonio de la Vega de León

Advancing the activity cliff concept, part II.

Chemical space visualization: transforming multidimensional chemical spaces into similarity-based molecular networks

Compound optimization through data set-dependent chemical transformations

Design of a three-dimensional multitarget activity landscape

Design of chemical space networks incorporating compound distance relationships

Effect of missing data on multitask prediction methods

Formation of activity cliffs is accompanied by systematic increases in ligand efficiency from lowly to highly potent compounds

Identification of a series of hair-cell MET channel blockers that protect against aminoglycoside-induced ototoxicity

Identification of compounds that rescue otic and myelination defects in the zebrafish adgrg6 (gpr126) mutant

Matched molecular pair-based data sets for computer-aided medicinal chemistry

Monitoring the Progression of Structure-Activity Relationship Information during Lead Optimization

Predicting bioactive conformations and binding modes of macrocycles

Prediction of Activity Cliffs Using Condensed Graphs of Reaction Representations, Descriptor Recombination, Support Vector Machine Classification, and Support Vector Regression

Prediction of compound potency changes in matched molecular pairs using support vector regression

Synthesis, biological evaluation and molecular docking of N-phenyl thiosemicarbazones as urease inhibitors

Systematic Identification of Matching Molecular Series and Mapping of Screening Hits

Visualization of multi-property landscapes for compound selection and optimization