[PDF] Computational Medicinal Chemistry for Drug Discovery Patrick Bultinck, Jan P. Tollenaere, Wilfried Langenaeker, Hans De Winter

Presents semi-empirical, hybrid, and quantum chemical methods and explores reactivity, molecular, and quantum-chemical descriptors in QSAR. Views pharmacophore discovery and the use of 3D pharmacophore models in 3D database searching. Studies vibrational circular dichroism spectroscopy for the sterochemical characterization of chiral molecules.