Five research lines, one applied stack.
Our research is organised around five interconnected lines — each feeding the same pipeline of patented compounds, deployed software and HPC capacity that we offer to industry partners.
The five lines
Each line is a research capability and a service track — methods we publish, tools we maintain and projects we run for partners.
Discovery of bioactive compounds
Structure-based virtual screening of large compound libraries against pharmacological, agricultural and cosmetic targets — turning predictions into patented assets.
High Performance Computing
Scaling computational drug discovery to supercomputers, GPUs and containers — so a project that would take months runs in days.
Biophysics of Ion Channels
Molecular dynamics and free-energy approaches for ion channels and membrane proteins — applied to neurological, cardiac and metabolic targets.
QSAR & predictive modelling
Interpretable machine-learning models for ADMET, target activity and toxicity prediction — built and benchmarked with the team’s SIBILA framework.
Advanced Data Clustering
Scalable clustering methods for chemical libraries, molecular dynamics trajectories and high-dimensional biological data — the backbone of our virtual screening post-processing.
Have a target or a question we should look at?
We can apply this stack to your specific problem — drug discovery, agri-food, cosmetics, materials or HPC scaling.
Prof. Horacio Pérez-Sánchez · hperez@ucam.edu