Computational drug discovery, delivered.
We work with pharma, biotech, agri-food, cosmetics and academic groups under contract — from one-off virtual screening campaigns to long-term HPC and AI partnerships. All engagements are channelled through UCAM’s Technology Transfer Office (OTRI), with custom proposals adjusted to each project.
Three service tracks
Three complementary tracks — engaged independently or combined into longer programs. All delivered on our in-house and partner HPC infrastructure.
Computational drug discovery
Structure- and ligand-based virtual screening, molecular dynamics, pharmacophore modelling and consensus scoring — applied to your target or our curated libraries.
- Hit identification from libraries of 10⁵–10⁷ compounds
- Drug repurposing campaigns
- Lead optimisation & ADMET triage
- Inverse screening for selectivity and repositioning
Tools: MetaScreener, OptiPharm family, BRUSELAS, Achilles. See software →
HPC capacity & SaaS access
When throughput or data confidentiality is critical, we deploy our tools on private HPC infrastructure — yours, UCAM’s, or as a custom SaaS we run for you.
- Private cluster installation & tuning
- Dedicated UCAM HPC campaigns
- Custom front-ends for your team
- Singularity-containerised pipelines portable across clusters
Tools: MetaScreener, TOLEDO, ASGARD, containers. See software →
AI on HPC
Custom interpretable machine-learning models — built and benchmarked with SIBILA, our in-house AutoML framework — trained on your data or public datasets and deployed at scale.
- ADMET, target activity and toxicity prediction
- Interpretable QSAR with feature attribution
- Image-based and clinical prediction models
- Forecasting and time-series on tabular data
Tools: SIBILA, DIA-DB, OBE-DB, AntiAge-DB. See software →
How an engagement typically looks
Four hypothetical scenarios anchored in our published work — illustrating the kinds of partners we engage with and what a project usually delivers.
Difficult oncology target, multi-million compound screen
A global pharma R&D team has a validated oncology target with known liabilities for existing scaffolds. We run a multi-million compound HPC virtual screening campaign with consensus scoring across multiple methods (MetaScreener + OptiPharm), followed by interpretable QSAR triage (SIBILA) before chemistry validation in their labs. Engagement under NDA via UCAM/OTRI; IP retained by the partner.
Hit-to-lead jump on a single validated target
A small biotech with a validated target but no in-house chemistry pipeline. We screen FDA-approved drugs and natural-product libraries for fast-fail repurposing hits, then a focused commercial library for novel chemotypes. Compounds are sourced, the biotech runs in-vitro validation, and intellectual property remains with them.
Bioactive natural ingredients with measurable target inhibition
An ingredient brand or food-tech company wants to identify novel natural extracts inhibiting specific targets (skin-aging enzymes, lipid digestion, glycaemic control). We use AntiAge-DB and BRUSELAS for similarity + inverse virtual screening against curated natural-product libraries; experimental validation happens through partner labs (zebrafish, enzymatic assays, etc.).
Computational backbone for partners without in-house infrastructure
A wet-lab academic group or contract research organisation has the experimental data and targets but no computational team or HPC access. We co-design the in silico pipeline, run it on UCAM and external supercomputers (BSC, NLHPC, PSNC) and deliver curated reports. Co-authorship and joint IP optional. This is also the model behind several of our European Horizon and Marie Curie collaborations.
How we engage
Three steps from first conversation to signed contract. No surprises.
Conversation
A short call with Horacio to understand your target, timeline, data and IP constraints.
Custom proposal
Within 5–10 business days you receive a written proposal with scope, deliverables, milestones, timeline and budget — fully adjusted to your project.
Execution under contract
On signature via UCAM’s Technology Transfer Office (OTRI), the team starts execution. Periodic reporting, final deliverables, and continued support agreed in the proposal.
All engagements are signed and invoiced through UCAM/OTRI.
Ready to discuss your project?
Send a short note describing your target, timeline and any preferred way to engage. You’ll get a personal reply from the group leader.
NDAs welcome
Standard mutual NDAs signed through UCAM/OTRI before any sensitive material is shared.
EU & national funding
Co-applications to Horizon Europe, Marie Curie, EIC and national calls — we have a long track record as partners and coordinators.
Patent co-development
Joint IP, licensing and sub-licensing arrangements available for novel chemical entities and validated targets.
Contact: Prof. Horacio Pérez-Sánchez · hperez@ucam.edu