Daniel García
Lead Engineer - Drug Discovery And AI at AstraZeneca
Barcelona, Catalonia, Spain
Summary
👤
Senior🎓
Top SchoolDaniel García is a lead engineer blending a pharmacist’s domain knowledge, a PhD in molecular modeling, and 12 years of hands‑on experience building production-grade AI and software for drug discovery. At AstraZeneca he designs and deploys AI-augmented DMTA platforms that connect scientific data, models, and workflows to accelerate decision-making at scale. He previously led computational chemistry and platform innovation—developing structure-based tools, free energy methods, and SEE‑Tx integrations—that directly shortened hit-to-lead cycles. Comfortable in both code and the lab, he translates medicinal chemistry needs into scalable Python, ML, and MLOps solutions while routinely bridging computational outputs with experimental teams. His academic work produced MDMix, an MD‑based method for detecting cryptic pockets now used to inform binding-site druggability and virtual screening. Based in Barcelona, he combines scientific rigor with engineering discipline to turn complex discovery problems into reliable, deployable systems.
12 years of coding experience
7 years of employment as a software developer
MSc Bioinformatics for Health Sciences Computational chemistry computational biology bioinformatics drug design, MSc Bioinformatics for Health Sciences Computational chemistry computational biology bioinformatics drug design at Universitat Pompeu FabraDoctor of Philosophy (Ph.D.) Molecular modeling, Doctor of Philosophy (Ph.D.) Molecular modeling at Universitat de Barcelona
Spanish, Catalan, English, French
Github Skills (64)
integrations9
docker9
release-management9
cli9
ifttt9
studio8
python8
workflow-automation8
rpa8
productivity-tools8
automation8
ai8
typescript8
no-code8
low-code8
Programming languages (5)
Github contributions (5)
CBDD/pyMDmix
Aug 2014 - Jan 2023
Contributions:62 commits, 4 PRs, 15 pushes in 8 years 6 months
DAlvGar/pyMDmix
Mar 2024 - Mar 2025
Contributions:16 pushes, 2 branches in 1 year
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