Research Line
Discovery of bioactive compounds
We run structure-based and ligand-based virtual screening campaigns of large compound libraries — drug, natural-product and proprietary collections — against pharmacological, agricultural and cosmetic targets. The output is a ranked, experimentally validated list of hits, in several cases protected by patent and licensed.
What we work on
Concrete projects we run for in-house pipeline programs and for external partners.
- Drug repurposing of FDA-approved and clinical-stage compounds against oncology and metabolism targets (Fascin, Hepsin, pancreatic lipase, PAD4).
- Novel chemical entities from large commercial and natural-product libraries, with nanomolar leads on DDR1, Wee1 and p38α.
- Natural-product screening for anti-diabetic, anti-obesity, antioxidant and anti-aging activity.
- Cosmetic ingredient discovery on skin-aging targets — elastase, hyaluronidase, tyrosinase.
- Agri-food bioactives from plant and microbial sources, with industrial partners.
Tools we use
- MetaScreener — HPC orchestrator for large-scale virtual screening campaigns.
- OptiPharm family — pharmacophore-based shape optimisation (OptiPharm, OptiPharm_ES, MultiPharm, pOptiPharm).
- BRUSELAS — ligand-based screening combining shape and pharmacophore.
- Achilles — a priori blind docking server, no binding-site required.
Applications & target areas
Sectors where this line is currently delivering — most of them backed by patents, clinical studies or signed partnerships.
OncologyDrug repurposing and novel chemical entities for solid tumours, metastasis and drug-resistance mechanisms.
MetabolismAnti-diabetic and anti-obesity programs, including the silibinin / pancreatic-lipase clinical study.
CosmeticsAnti-aging natural ingredients screened against elastase, hyaluronidase and tyrosinase.
Agri-foodBioactive ingredients from natural sources for nutraceutical and food-industry partners.
Selected resources
- Fascin inhibitors for colorectal cancer metastasis — DOI 10.3390/cancers13040861
- Silibinin as a pancreatic lipase inhibitor — DOI 10.1016/j.jff.2021.104479
- BRUSELAS ligand-based screening server — DOI 10.1021/acs.jcim.9b00279
- Achilles blind docking server — DOI 10.1038/s41598-017-15571-7
- OptiPharm shape-based virtual screening — DOI 10.1038/s41598-018-37908-6
Interested in this line?
Contact Prof. Horacio Pérez-Sánchez · hperez@ucam.edu