Topological Pharmacophores New Methods and Their Application to a Set of Antimalarials Part 1: The Methods LOGANA and LOCON

摘要: Topological pharmacophores are two-dimensional substructural patterns characteristic of compounds possessing a desired biological property (e.g., high activity) while absent from devoid this property. Two new methods for the evaluation such pharmacophores, LOGANA and LOCON, presented which both designed in way that full use can be made data handling capacity computers maintaining an optimal impact professional skill experience medicinal chemists with no special mathematical knowledge required. Both based on stepwise combination descriptors by means logical operations “and”, “or” “not”. No assumptions about additivity effects, linear models or validity certain statistical formalisms necessary. While deals form classifications LOCON applied to activity continuous scale. The advantages limitations two discussed.