MOLDRUG AI SYSTEMS
Contact information
- Biodrugs
- Biomarkers
- Drug development
- Drug discovery
- Screening
- Cosmetics
- Cardiovascular diseases and circulatory system
- Genetic and rare diseases
- Infectious diseases
- Inflammatory diseases
- Oncology
- Blood and lymphatic system
- Digestive system and hepatology
- Metabolic disorders / Endocrinology
- Biologic control (plagues..) and bioestimulants of crops
- Functional Food
- Substance detection
- Food safety
- Bioinformatics
- Metabolomics
- Consultancy
- Training and spreading
MolDrug is a computational biotechnology company specialized in the development and application of advanced in silico methods for molecular design and optimization, biomarker discovery, omics analyses, and biological target identification. We work at the interface of chemoinformatics, molecular modeling, systems biology, and omics data analysis, providing integrated solutions that support research and innovation across the pharmaceutical, biotech, healthcare, food, and cosmetic sectors.
Our services cover molecular design and optimization through structure-based and ligand-based approaches, including homology modeling and machine-learning–based structure generation, molecular docking, molecular dynamics simulations, QSAR modeling, machine learning–driven virtual screening, and compound optimization focused on affinity, selectivity, and ADMET properties. These capabilities are complemented by experimental support through NMR spectroscopy for structural characterization of organic compounds and protein–ligand interaction studies, enabling an iterative computational–experimental workflow.
In parallel, MolDrug has strong capabilities in biomarker discovery using transcriptomics, proteomics, and metabolomics data. The company designs and executes robust analytical pipelines for differential expression and abundance analysis, multivariate statistics, machine learning–based predictive modeling, pathway enrichment, and network analysis. Multi-omics integration is a key component of MolDrug’s approach, allowing the generation of unified, system-level views of biological processes and the in silico validation and prioritization of candidate biomarkers.
The third pillar of MolDrug relies on target identification and pathway analysis. We combine omics-derived evidence with protein–protein interaction network construction, pathway mapping, and molecular modeling to identify biologically relevant and druggable targets. This includes advanced analyses of signaling and metabolic pathways, as well as microbiome-related ligand–target discovery workflows that integrate metabolite identification with docking and molecular dynamics to explore host–microbiome interactions.
The multidisciplinary computational approach of MolDrug has a direct application in optimizing the drug discovery and development workflow. It also has interesting applications in the fields of cosmetics, agriculture, nutrition, and precision medicine, in which we would be interested in collaborating.