Open Software & HPC Tools

12 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.

Discuss a commercial deployment View on GitHub →

The toolbox

Thirteen tools developed in-house, spanning HPC suites for production-scale screening and web servers for targeted academic use.

5 HPC Suites 8 Web Servers 7 With private SaaS option

Tool	Type	What it does	Applications	Paper	Access
MetaScreenerMS	HPC suite Shell · 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
ASGARD	HPC suite Python	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
SIBILA	HPC suite Python	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
TOLEDO	HPC suite Shell · 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
STELLAR	HPC suite Python	Fragment-based docking of peptides and polysaccharides.	Peptide–protein docking by fragment assembly Glycan and polysaccharide pose prediction Modelling of large flexible ligands beyond small molecules	chemRxiv 2025 (preprint)	Open source
OptiPharmfamily: OptiPharm · OptiPharm_ES · MultiPharm · pOptiPharm	HPC suite C++ · Java	Pharmacophore-based shape optimisation and screening.	Ligand-based virtual screening by 3D shape Pharmacophore optimisation with evolutionary strategies Parallel screening on multi-core and multi-node HPC	10.1038/s41598-018-37908-6 + 3 follow-up papers	Open sourcePrivate SaaS on demand
Vina_vision	Web server in 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 when released →
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
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
DIA-DB	Web server	Diabetes drug prediction by similarity and inverse virtual screening.	Anti-diabetic activity prediction for new compounds Target deconvolution across 18 diabetes-related proteins Natural-product and repurposing campaigns	10.1021/acs.jcim.0c00107	Free web accessCommercial license
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
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

Open source GitHub-hosted code, academic use Free web access public server, no registration required 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 & collaborations — 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.