Hydrogen Bond Contribution to Drug Bioavailability: cheminformatics approach

Abstract

A review, based mainly on own publications, is devoted to methods of investigation of “structure-bioavailability” relationships. The first part of this review contains information about classification of hydrogen bond descriptors, original 2D hydrogen bond thermodynamic descriptors, program HYBOT, original 3D hydrogen bonding potentials, original hydrogen bond surface area descriptors. The second part includes the results of applications of the above mentioned of hydrogen bond descriptors for prediction of bioavailability components such as lipophilicity, solubility in water and in physiological fluids, absorption and blood-brain barrier permeability.

Binary classification of blood-brain barrier penetration by the logistic regression method

“…Результаты недавних наших работ опубликованы в [14][15][16]. Однако, несмотря на интенсивные исследования, проблема создания стабильных предсказательных моделей транспорта через ГЭБ требует привлечения новых баз данных, дескрипторов и методов [17].…”