MOL ECULAR PR OPERTIES O PTIMIZATION PROJECT

MOLPRO PROJECT research group is the world leader in hydrogen bond application in QSAR, ADME/Tox and Drug Design. We provide complete quantitative thermodynamic description of hydrogen bonding on the basis of original H-bond potentials by means of our program package HYBOT-PLUS/HYBOT 3D

MOLPRO PROJECT is developing investigations and consulting service

• Direct calculation of H-bond enthalpy of any organic complexes; enthalpy, free energy and overall h-bond factors for atoms in a molecule as well as 32 two-dimension and 14 three-dimension molecular descriptor (HYBOT-PLUS/HYBOT 3D )
• Prediction of complete pH-dependent profile of aqueous solubility , lipophilicity and human intestinal absorption (SLIPPER),Lipophilicity, solubility for neutral chemicals and drugs, as well as H-bond permeability barrier and bioavailability index prediction (BALPS)
• Estimation of structural and physicochemical similarity of compounds and diversity of data bases (MOLDIVS),
• Calculation of acid/base properties and complete pH-dependent profile of neutral and ionized structures content (DISCON).

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