Professor Luque has supervised the use of molecular models based on Quantum-Mechanics (QM) computations derived from more than 20 years of research for molecular alignment, virtual screening and 3D Quantitative Structure-Activity Relationship (QSAR) studies.

These models represent molecules by a combination of the steric, electrostatic and hydrophobic interaction fields entirely in 3D, exploring larger chemical diversity than traditional algorithms based on shape or other simplifications.

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