title: Correlation of blood-brain penetration using structural descriptors.
abstract: Experimental blood-brain partition coefficients (logBB) for a diverse set of 113 drug molecules are correlated with computed structural descriptors using CODESSA-PRO and ISIDA programs to give statistically significant QSAR models based respectively, on molecular and on fragment descriptors. The linear correlation CODESSA-PRO five-descriptor model has correlation coefficient R2=0.781 and standard deviation s2=0.123. The 'consensus model' of ISIDA gave R2=0.872 and s2=0.047. The developed models were successfully validated using the central nervous system activity data of an external test set of 40 drug molecules.
authors.affiliation: Center for Heterocyclic Compounds, Department of Chemistry, University of Florida, Gainesville, FL 32611, USA. katritzky@chem.ufl.edu
authors.forename: Alan R
authors.initials: AR
authors.lastname: Katritzky
authors.forename: Minati
authors.initials: M
authors.lastname: Kuanar
authors.forename: Svetoslav
authors.initials: S
authors.lastname: Slavov
authors.forename: Dimitar A
authors.initials: DA
authors.lastname: Dobchev
authors.forename: Dan C
authors.initials: DC
authors.lastname: Fara
authors.forename: Mati
authors.initials: M
authors.lastname: Karelson
authors.forename: William E
authors.initials: WE
authors.lastname: Acree
authors.forename: Vitaly P
authors.initials: VP
authors.lastname: Solov'ev
authors.forename: Alexandre
authors.initials: A
authors.lastname: Varnek
mesh_terms: D000465:Algorithms; D000818:Animals; D001812:Blood-Brain Barrier / Q000502:physiology*; D002491:Central Nervous System Agents / Q000737:chemistry* / Q000493:pharmacokinetics*; D015195:Drug Design; D006801:Humans; D008954:Models, Biological; D015233:Models, Statistical; D021281:Quantitative Structure-Activity Relationship; D012984:Software
chemical_list: D002491:Central Nervous System Agents