Organic Chemistry Concepts and Applications for Medicinal Chemistry provides a valuable
refresher for understanding the relationship between chemical bonding and those molecular …

Molecular similarity is a tool for rationalising the biological activities of potential drug
molecules. The most useful form of molecular similarity calculations are usually based upon …

Molecular connectivity indexes are, certainly, the most successful structural parameters
derived from chemicalgraph theory. 1-16 Recently, linear combinations (LCCI) of connectiv …

In drug design, the usual strategy involves characterizing and comparing the shapes of
molecules. We apply a simple method to accomplish this goal: determining the symmetry …

The integrals V (n 1, n 2, n 3)=∫ drxn 1 yn 2 zn 3, where∫ dr represents integration over the
volume of a body, such as a molecule, where x, y, and z are Cartesian coordinates of a point …

A molecular mechanics program (Maximin) is described with emphasis on its distinctive
features. With Maximin, energy can be minimized while maintaining specified geometric …

Finding novel leads from which to design drug molecules has traditionally been a matter of
screening and serendipity. We present a method for finding a wide assortment of chemical …

The major various factors that enter into a theoretical consideration of pharmacological
“structure–activity” relationships are (1) topological, topographical, and substructure …

Contour surfaces of electronic charge densities, molecular orbitals, electrostatic potentials,
molecular van der Waals surfaces generated by fused atomic spheres, solvent accessible …

The molecular connectivity index, X, initially designed for hydrocarbons, has been formally
extended to molecules containing heteroatoms. The δ value of the heteroatom is modified to …