© 2026 MolDrug AI Systems

Accelerating molecular discovery through in silico pipelines

Our company combines chemoinformatics, molecular modeling, omics data analysis and advanced computational methods to identify and optimize bioactive compounds.

Our solutions

MolecularDesign

Molecular Design & Optimization

Identify, design and optimize bioactive molecules using advanced modeling, simulations, and machine-learning approaches.

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Newsletter #2 MolDrug Insights ~2~ Welcome to the second newsletter of MolDrug![…]

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APTE MolDrug 2025

MolDrug named APTE Top 100

MolDrug recognized in the APTE Top 100 Startups 2025 list We[…]

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Newsletter #1 MolDrug Insights ~1~ Welcome to the first newsletter of[…]

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Our team brings together experts in chemistry, pharmacy, and bioinformatics.
Professionals with strong academic backgrounds and solid experience across academia and industry.

Meet our team

We are experts in

QSAR

QSAR and machine learning models

Modelling

Molecular modelling

Omics

Metabolomics and omics data analysis

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With the support of

European Commission
Marie Curie Actions
Ministerio de Industria y Turismo + enisa
AVI

MolDrug AI Systems

Our company combines chemoinformatics, molecular modeling, omics data analysis and advanced computational methods to identify and optimize bioactive compounds.

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© 2026 MolDrug AI Systems

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