Open AccessHydrogen Bond Contribution to Drug Bioavailability: cheminformatics approach
Author(s) -
Oleg A. Raevsky
Publication year - 2018
Publication title -
biomedical chemistry: research and methods
Language(s) - English
Resource type - Journals
ISSN - 2618-7531
DOI - 10.18097/bmcrm00060
Subject(s) - lipophilicity , hydrogen bond , bioavailability , cheminformatics , chemistry , solubility , polar surface area , hydrogen , computational chemistry , organic chemistry , molecule , bioinformatics , biology
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.