Prototropic molecular forms and theoretical descriptors in QSAR analysis

Computational chemistry allows us to define and compute ad hoc theoretical reactivity and size-shape descriptors on the different prototropic forms assumed by drugs in pharmacological test solutions. These are essential elements for obtaining simple, consistent, comparable and easily interpretable theoretical QSAR models based on the ligand similarity-target complementarity paradigm. In this context, theoretical QSAR models have been obtained for 34 structurally and pharmacologically (antagonists, partial agonists and full agonists) heterogeneous M(1)-muscarinic ligands and the above concepts have been highlighted.