ABSTRACT
There is an approach in which the molecular modeling techniques relate to mapping techniques (e.g., the minimal topological difference method), using equations; but their application leads to values likely to be generalized to other types of biological activities, or for compounds from other L series of effectors. Steric effects depend on the biological receptor form (R) and of the bioactive molecule (ligand-L); interaction and complex formation L–R is in strict dependence with the bioactive ligand L shape complementarity in relation to the biological receptor site for the structure R. In order to assess the degree of quantitative steric L–R mismatch, in QSAR techniques there was introduced the minimal steric difference. Minimal topological difference method was extended to consider both compounds are exhibiting multiple conformations, and those whose activities cannot be determined with certainty. The Minimal topological difference method allows obtaining rapidly information regarding interactions between ligands and involved receptors.
