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

  • MetaScreenerHPC orchestrator for large-scale virtual screening campaigns.
  • OptiPharm familyPharmacophore-based shape optimisation (OptiPharm, OptiPharm_ES, MultiPharm, pOptiPharm).
  • BRUSELASLigand-based screening combining shape and pharmacophore.
  • AchillesA priori blind docking server, no binding-site required.
See all tools →

Applications & target areas

Sectors where this line is currently delivering — most of them backed by patents, clinical studies or signed partnerships.

Oncology

Drug repurposing and novel chemical entities for solid tumours, metastasis and drug-resistance mechanisms.

Metabolism

Anti-diabetic and anti-obesity programs, including the silibinin / pancreatic-lipase clinical study.

Cosmetics

Anti-aging natural ingredients screened against elastase, hyaluronidase and tyrosinase.

Agri-food

Bioactive ingredients from natural sources for nutraceutical and food-industry partners.

Selected papers

Reference publications underpinning this line.

TopicReference
Fascin inhibitors for colorectal cancer metastasis10.3390/cancers13040861
Silibinin as a pancreatic lipase inhibitor10.1016/j.jff.2021.104479
BRUSELAS ligand-based screening server10.1021/acs.jcim.9b00279
Achilles blind docking server10.1038/s41598-017-15571-7
OptiPharm shape-based virtual screening10.1038/s41598-018-37908-6
Interested in this line?

Bring us a target, a library or a screening problem.

Prof. Horacio Pérez-Sánchez · hperez@ucam.edu