High Performance Computing.
We scale computational drug discovery and molecular simulation to supercomputers, GPU clusters and containers. The same campaign that would take months on a desktop runs in days on the BSC, NLHPC or PSNC infrastructures we have access to — or on a partner’s own HPC under contract.
What we work on
Where our HPC engineering effort actually goes — production-grade pipelines, not toy benchmarks.
- Parallel virtual screening of libraries up to 10⁷ compounds with adaptive job scheduling on CPU and GPU partitions.
- GPU acceleration of docking and molecular-dynamics codes (Vina, GROMACS, Desmond, AMBER).
- Containerised deployment (Singularity, Docker) for reproducible runs across heterogeneous clusters.
- Workflow orchestration with internal schedulers that survive node failures and re-queue partial results.
- Benchmarking and cost optimisation for partner HPC and cloud projects.
Tools we use
- MetaScreenerOrchestration of virtual screening campaigns on HPC.
- TOLEDOBatch execution of Maestro-Desmond molecular dynamics.
- ASGARDAutomated MD analysis and reporting for GROMACS.
- Singularity containersReproducible deployments on shared clusters.
Applications & target areas
Where HPC capacity becomes a competitive advantage for our partners.
Pharma & biotech
Large-scale virtual screening, MD-based affinity refinement and ADMET filtering on production timelines.
HPC-as-a-service
Private deployments of our suites on customer clusters, with on-premise data isolation.
Computational benchmarking
Performance studies for new architectures, accelerators and scheduling strategies.
Multidisciplinary HPC
Climate, image analysis, time-series and clustering pipelines for partners outside life sciences.
Selected papers
Reference publications underpinning this line.
| Topic | Reference |
|---|---|
| ASGARD — automated MD analysis on HPC | 10.1080/07391102.2024.2349527 |
| TOLEDO — batch Desmond MD on HPC | 10.1080/07391102.2024.2423380 |
| OptiPharm — parallel pharmacophore screening | 10.1038/s41598-018-37908-6 |
| MetaScreener — GitHub repository | github.com/bio-hpc/metascreener |
Need to scale a computational campaign or deploy our suites on your cluster?
Prof. Horacio Pérez-Sánchez · hperez@ucam.edu