3D QSAR CCSD(T) GA strategy Gaussian-basis sets Laplace factorization Lennard-Jones atoms N-arylation N-arylindoles N-arylpiperazines N-dimensional representation ab initio calculations algorithm development approximate search artificial neural networks aryl amination aryl halides atomic orbital basis atomic shell approximation benzodioxinic lactones bibliography chemometrics computational chemistry computing configuration-interaction correlation energies correspondences coupled cluster cycloaddition deformation density-functional theories dienophiles diffusion equation method dihydrofolate-reductase dissimilar molecules dopamine ß-hydroxylase drug design electron density electron density superposition ellipticine errors full CCSDT model fused-ring systems global maximization implementation information retrieval inhibitors linear scaling local correlation treatment metadata extraction molecular alignments molecular electronic-structure molecular similarity naphthalene natural orbitals numerical software objects optimum structures orbital bases orthoamide trihydrate oxygen heterocycles palladium catalyst perturbation theory perturbative triples correction polycycles programming protein alignment quantum objects quantum similarity measures receptor surface models similarity solvent free conditions spectroscopy statistics structural similarity substituted anilines transferability twilight zone variable selection wave-functions