About
bio
I'm Antonio de la Vega de León, a chemoinformatician and ML/AI expert focused on the development and implementation of novel machine learning strategies to guide the discovery of novel drugs. My expertise lies in the implementation, interpretation, and characterisation of machine learning models to predict biological endpoints of interest. I worked 4 years at Bristol Myers Squibb focused on their targeted protein degrader platform, prioritizing novel molecular glue for large scale unbiased proteomics screening.
Previously, I worked as a lecturer in chemoinformatics at the University of Sheffield. I was a postdoctoral reseacher in a Marie Curie project against Alzheimer's disease (D3i4AD). I originally studied Biology in Madrid, then moved to Bonn to complete the MSc Life Science Informatics. There, I was introduced to chemoinformatics by Prof. Jürgen Bajorath — with whom I went on to complete my PhD on the application of matched molecular pairs and high dimensional visualizations to study complex structure-activity relationships in drug discovery datasets.
Reach out on LinkedIn or book a free 30-minute intro call.
research
My research interests centre on the use of machine learning and visualisation in pharmaceutical research to aid decision making. I am particularly interested in:
- Machine learning model interpretation — making the associations learned by ML models understandable, so that structural insights can inform compound design.
- Visualisation of chemical space — developing novel visualisations that bridge the structural information of sets of molecules to their physico-chemical and biochemical properties.
Previous research includes deep neural networks for the D3i4AD Alzheimer's project, matched molecular pair analysis on PubChem and ChEMBL, multi-task machine learning with missing data, visualization of multi-property landscapes, molecular docking of macrocycles, and the first partial assembly of the Rhodococcus ruber Chol-4 genome.
outreach
As a scientist, I believe it is important to bring research out of the lab and share our passion for science with the general public. I was the secretary of the Society of Spanish Researchers in the United Kingdom (SRUK), and was interim Chair of Sheffield Science Outreach (formerly the Sheffield branch of the British Science Association, BSA).
Science communication writing:
- Quantum computing: the future of computers (SRUK blog, co-authored with Miguel Figueres, Laura Martinez and Margarita Segovia)
- The drug discovery process (SRUK blog)
- Artificial intelligence: hype or revolution (SRUK blog)
Events organised include: Science for Everyone workshop (Crucible Theatre, Sheffield), Fun Palaces 2018 (Theatre Deli, Sheffield), Open Day for the D3i4AD project (University of Bari), Science of Multilingualism (Weston Park Museum), Nature Detectives, CineScience Sheffield, and Science of Wellness.
teaching
Universidad Tecnológica Atlántico Mediterráneo
I designed and created teaching material for their introductory course on AI and automation for students coming from life science background.
University of Sheffield
As lecturer I designed and taught a new module on data visualization for the MSc Data Science. I also taught data analysis, designing usable webpages, database design, and data mining and visualisation postgraduate modules. Assisted Prof. Val Gillet on the cheminformatics module (first year chemistry undergraduates).
University of Bonn
Teaching assistant during PhD: cheminformatics practical (Java, masters level), Programming lab 2 (Python), molecular modelling and drug design. Gave lectures for the chemistry bridging course, Bioinformatics 2, and Cheminformatics. Assisted Junior-Prof. Alexander Markowetz in "Foundations of information management" (relational databases).