Structural, chemical topological, electrotopological and electronic structure hypotheses.

2003

The first important hypothesis in the prediction of properties of synthesized molecules is the structural hypothesis. In the study of drug-receptor interactions, the case where the three-dimensional structure of the receptor is known allows the application of molecular simulation and energy calculations to estimate the binding affinity for a proposed series of compounds. The chemical topological hypothesis permits the description of molecular structures without using concepts such as force or energy. These notions would not be as dominant as supposed since they should be able to be deduced from topology. Although topological descriptors are able to describe specific physicochemical properti…