Computer-Assisted Drug Discovery
Discovery and optimization of therapeutic candidates for neglected tropical diseases, emerging viral threats and cancer through virtual screening, docking, QSAR models and molecular dynamics.
RESEARCH
ScientificFocus&Partnerships
Four research fronts, a collaborative institutional network and the LabMol research areas brought together in one dedicated science page.
SCIENTIFIC FOCUS
Where Chemistry Meets Innovation
LabMol’s research connects molecular modeling, artificial intelligence and experimental validation across four strategic fronts.
Predictive Toxicology
AI-driven QSAR/QSPR models integrated with experimental data to predict pharmacokinetic and toxicological properties of chemical compounds.
Target & Molecule Prospection
Bioinformatics, genome analysis and homology modeling applied to the identification of new targets and molecules for chemical and biological control.
Immersive Technologies
Structure-Odor Relationships, olfactory AI and virtual reality applied to molecular interaction and health innovation.
INFRASTRUCTURE
High-Performance Infrastructure
LabMol features a robust computing infrastructure made up of 12 dedicated workstations named after pioneering scientists. The tiered structure below summarizes the high-performance resources that accelerate molecular modeling, data processing, and immersive scientific research.
Deep Learning & AI
Pinnacle processing units built for complex molecular dynamics simulations, large-scale AI model training, and heavy render workflows.
Workstations
RosalindTuringJackson
Core Specifications
- NVIDIA RTX 5090 (Blackwell Architecture)
- 14th Gen Intel Core i9 Processors
- 64 GB DDR5 RAM
Cheminformatics
Robust multi-core systems optimized for high-throughput virtual screening, descriptor calculations, and intermediate dataset processing.
Workstations
TaputiMentenLovelace
Core Specifications
- NVIDIA RTX 4070 Ti GPUs
- AMD Ryzen 9 5950X Processors (16 Cores)
- 64 GB DDR4 RAM
General & Multi-User
Multi-user stations supporting routine bioinformatics tasks, administrative tasks, and undergraduate research training.
Workstations
CharpentierHipatiaDoudnaDayhoffTu YouyouMarie Curie
Core Specifications
- GPUs ranging from RTX 3060 Ti to GTX 1080
Storage Highlight: Workstations Marie Curie and Turing are equipped with high-capacity enterprise HDDs (8TB to 10TB) to operate as core raw data repositories.
METHODOLOGY
QSAR Workflow
The foundation of our predictive modeling and cheminformatics research, structured in continuous stages of machine learning and statistical validation.
INSTITUTIONAL NETWORK
Collaborative Ecosystem & Funding Agencies
LabMol is connected to strategic research centers, funding agencies and institutional partners that strengthen its scientific, technological and translational impact.
