Seventeen in-house tools, built on supercomputers.

From large-scale virtual screening orchestration to web servers for diabetes and cosmetic drug prediction — all our tools are described in peer-reviewed publications and openly accessible for academic use. Commercial-grade deployments are available on private HPC infrastructure under contract. Click any tool name for its dedicated page.

Discuss a commercial deployment View on GitHub →

The toolbox

Seventeen tools developed in-house (some co-developed with academic partners), spanning HPC suites for production-scale screening, web servers for targeted academic use, and standalone tools for specific tasks. Listed alphabetically — click any name for the dedicated page.

9HPC suites & tools
7Web servers
25+Years of development
Tool Type What it does Applications Paper Access
AchillesBlind Docking Server Web server A priori blind docking — no binding site required.
  • Binding-site discovery for orphan targets
  • Allosteric pocket exploration
  • Fast screening without prior structural knowledge
 10.1038/s41598-017-15571-7 Free web accessCommercial license
AntiAge-DB Web server Cosmetic anti-aging — natural inhibitors of elastase, hyaluronidase and tyrosinase.
  • Natural-product cosmetic ingredient screening
  • Anti-aging compound discovery for industry partners
  • Inverse screening against skin-aging targets
 10.3390/antiox11112268 Free web accessCommercial license
ASGARD HPC suitePython Automated MD analysis and reporting for GROMACS simulations.
  • Trajectory analysis for protein–ligand complexes
  • Reproducible MD post-processing pipelines
  • Batch reporting across replicas and systems
 10.1080/07391102.2024.2349527 Open sourcePrivate SaaS on demand
BINDSURF HPC suiteC/CUDA · GPU GPU-accelerated whole-protein-surface virtual screening.
  • Whole-surface docking for orphan targets
  • Pre-screening of million-compound libraries
  • Binding-site identification without prior pocket info
 10.1186/1471-2105-13-S14-S13 On requestCommercial license
BRUSELASBalanced Rapid Unrestricted Server for Extensive Ligand-Aimed Screening Web server Ligand-based virtual screening combining shape and pharmacophore.
  • Rapid screening of large compound databases
  • Hit expansion from a known active ligand
  • Consensus shape + pharmacophore ranking
 10.1021/acs.jcim.9b00279 Free web accessCommercial license
ConFiLiSConsensus Fingerprints for Ligand-based Screening HPC toolPython Consensus fingerprint similarity screening (Avalon + ECFP6 + PubChem).
  • Ligand-based virtual screening with reduced fingerprint-method bias
  • Diverse-hit prioritisation across fingerprint types
  • Applied in the dimethoxycurcumin / ABCC3 cancer-resistance study
 10.3390/antiox14050599 Open source
DIA-DB Web server Diabetes drug prediction by similarity and inverse virtual screening.
  • Anti-diabetic activity prediction for new compounds
  • Target deconvolution across diabetes-related proteins
  • Natural-product and repurposing campaigns
 10.1021/acs.jcim.0c00107 Free web accessCommercial license
ESSENCE-Dock HPC toolPython Consensus-based approach to enhance virtual screening enrichment.
  • Multi-docking consensus scoring
  • Improved enrichment at the top of VS ranked lists
  • HPC-compatible post-processing layer for existing workflows
 10.1021/acs.jcim.3c01982 Open sourcePrivate SaaS on demand
MetaScreener HPC suiteShell · Python · Java · C HPC orchestrator for large-scale virtual screening campaigns.
  • Hit identification from libraries of 10⁵–10⁷ compounds
  • Drug repurposing with consensus scoring
  • Multi-target inverse screening for selectivity profiling
 Paper in preparation Open sourcePrivate SaaS on demand
MURCIAMolecular Unburied Rapid Calculation of Individual Areas HPC toolCUDA · GPU GPU-accelerated solvent-accessible surface area calculation.
  • SASA on systems up to millions of atoms
  • Building block for binding-affinity prediction
  • Acceleration of molecular surface visualisation
 10.1021/ci400061d On requestNVIDIA CUDA required
OBE-DB Web server Anti-obesity drug prediction — first public database of its kind.
  • Anti-obesity activity screening of new ligands
  • Curated library of anti-obesity targets and compounds
  • Repurposing across metabolic indications
 10.1101/2025.04.10.648110 (preprint) Free web accessCommercial license
OptiPharmfamily: OptiPharm · OptiPharm_ES · MultiPharm · pOptiPharm · co-dev with UAL HPC suiteC++ Evolutionary shape-similarity optimisation for ligand-based VS.
  • 3D-shape-based virtual screening
  • Pharmacophore optimisation with evolutionary strategies
  • Parallel screening on multi-core HPC
 10.1038/s41598-018-37908-6+ 3 follow-up papers Open source (GitLab UAL)Private SaaS on demand
SIBILA HPC suitePython AutoML platform for interpretable predictive models.
  • ADMET prediction with feature attribution
  • Cardiovascular and hospital-readmission risk models
  • Drought monitoring and other tabular forecasting tasks
 10.3390/ai5040116 Open sourcePrivate SaaS on demand
SIMUFLEX HPC toolFortran · co-dev with UMU Brownian dynamics of flexible bead-and-connector macromolecules.
  • Coarse-grained dynamics of large flexible molecules
  • Hydrodynamic and conformational properties in solution
  • Nanoparticles and biopolymers
 10.1021/ct900284d Free for academic use
STELLAR HPC suitePython Fragment-based docking of large peptides without AI.
  • Peptide–protein docking by fragment assembly
  • Glycan and polysaccharide pose prediction
  • Modelling of large flexible ligands beyond small molecules
 chemRxiv 2025 (preprint) Public release in preparation
TOLEDO HPC suiteShell · Python Batch execution of Maestro-Desmond molecular dynamics.
  • High-throughput MD on Schrödinger Desmond
  • Automated system preparation and equilibration
  • Comparative MD across ligand series
 10.1080/07391102.2024.2423380 Open sourcePrivate SaaS on demand
Vina_vision Web serverin development AutoDock Vina improved: molecular movie, tunable scoring, atomic interaction diagrams.
  • Interactive docking with visual pose inspection
  • Customisable scoring functions for specific targets
  • Atomic-level interaction diagrams for publications
 Paper in preparation Beta — Q4 2026Notify me →
Open source — GitHub-hosted code, academic use.   Free web access — public server, no registration.   Commercial license — for-profit use under agreement.   Private SaaS on demand — deployed on your or our HPC.

Need more capacity, full data isolation, or a custom front-end?

Our HPC tools can be deployed on your own cluster, on dedicated UCAM infrastructure, or as a private SaaS tailored to your security and throughput requirements.

Private cluster deployment

Tools installed and tuned on your HPC, with your own data never leaving your premises.

Custom front-end

Web interfaces matching your team’s workflow, branded under your project.

Dedicated UCAM HPC

We run the campaigns for you, deliver curated results and integrate with your downstream pipelines.

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

Acknowledgments

Development of these tools has been funded by the European Commission, Spanish Ministry of Science and Innovation, Fundación Séneca, and supercomputing centres BSC (Spain), NLHPC (Chile) and PSNC (Poland). Several tools have been benchmarked or co-developed with international academic partners.