Correlation of blood–brain penetration using structural descriptors

QSAR models of log BB for a diverse set of 113 drug molecules were developed employing structural descriptors using CODESSA-PRO and ISIDA approaches. The models were successfully validated using the central nervous system activity data of an external test set of 40 drug molecules. Experimental blood...

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Veröffentlicht in:	Bioorganic & medicinal chemistry 2006-07, Vol.14 (14), p.4888-4917
Hauptverfasser:	Katritzky, Alan R., Kuanar, Minati, Slavov, Svetoslav, Dobchev, Dimitar A., Fara, Dan C., Karelson, Mati, Acree, William E., Solov’ev, Vitaly P., Varnek, Alexandre
Format:	Artikel
Sprache:	eng
Schlagworte:	Algorithms Animals Blood-Brain Barrier - physiology Blood–brain penetration Central nervous system activity Central Nervous System Agents - chemistry Central Nervous System Agents - pharmacokinetics Computational descriptors Drug Design Humans Models, Biological Models, Statistical Partition coefficients Quantitative Structure-Activity Relationship Software
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