Computational Chemistry and Biology, and Molecular Modeling applied to drug
discovery/development, explanation of biomolecular mechanism of action and ADMET/DMPK
prediction.

Protein structure-based modeling including Molecular Docking and Virtual Screening, Homology
Modeling, Molecular Dynamics simulations, Free Energy Perturbation and QM/MM calculations.

Cheminformatics and ligand-based modeling, such as 2D QSAR/QSPR (Quantitative Sructure-
Activity/Property Relationships), 3D QSAR (CoMFA/CoMSIA and Pharmacophore development)
and Molecular Fingerprints.

Pharmacovigilance: Electronic Health Records and biomedical data mining applied to the
detection of adverse effects in drugs.

Data analysis: Multiple Linear Regression, Discriminant Analysis, Partial Least Squares, Cluster
Analysis, AI, Machine Learning, Deep Learning, etc.