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Predictive Modeling (QSAR/QSPR)
Predictive Modeling (QSAR/QSPR)
Machine Learning-based QSAR for specific activity predictions.
Multi-target QSAR for pharmacology and agrochemical applications.
Drug Repurposing (ML-driven identification of new indications).
Drug Discovery & Design
Virtual Screening (ML and QSAR-based) to identify hit compounds.
Lead Optimization (improvement of potency, selectivity, and safety).
3D Molecular modeling
ADME/Tox Prediction
ADME/Tox Prediction
ML-driven ADME Profiling (Absorption, Distribution, Metabolism, Excretion).
Toxicity Prediction (e.g., hepatotoxicity, cardiotoxicity, genotoxicity).
Drug-Drug Interaction (DDI) Prediction.
Agrochemistry & Crop Protection
Agrochemistry & Crop Protection
Pesticide/Herbicide DesignÂ
Peptides and Aptamers Design
Safety & Efficacy Prediction. Natural Products.
Food Industry
Food Industry
Novel Nutraceuticals
Functional Ingredients and Foods
New, safer additives
Revaluation of molecules from the food industry
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