NDLI: Prediction of blood–brain barrier permeation using quantum chemically derived information

Content Provider	Springer Nature Link
Author	Hutter, Michael C.
Copyright Year	2003
Abstract	A model for the prediction of the blood–brain distribution (logBB) is obtained by multiple regression analysis of molecular descriptors for a training set of 90 compounds. The majority of the descriptors are derived from quantum chemical information using semi-empirical AM1 calculations to compute fundamental properties of the molecules investigated. The polar surface area of the compounds can be described appropriately by six descriptors derived from the molecular electrostatic potential. This set shows a strong correlation with the observed logBB. Additional quantum chemically computed properties that contribute to the final model comprise the ionization potential and the covalent hydrogen-bond basicity. Complementary descriptors account for the presence of certain chemical groups, the number of hydrogen-bond donors, and the number of rotatable bonds of the compounds. The quality of the fit is further improved by including variables derived from principal component analysis of the molecular geometry.
Starting Page	415
Ending Page	443
Page Count	29
File Format	PDF
ISSN	0920654X
Journal	Journal of Computer-Aided Molecular Design
Volume Number	17
Issue Number	7
e-ISSN	15734951
Language	English
Publisher	Kluwer Academic Publishers
Publisher Date	2003-01-01
Publisher Place	Dordrecht
Access Restriction	One Nation One Subscription (ONOS)
Subject Keyword	Computer Applications in Chemistry Physical Chemistry Animal Anatomy / Morphology / Histology
Content Type	Text
Resource Type	Article
Subject	Drug Discovery Physical and Theoretical Chemistry Computer Science Applications

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1	Ministry of Education (GoI), Department of Higher Education	Sanctioning Authority	https://www.education.gov.in/ict-initiatives
2	Indian Institute of Technology Kharagpur	Host Institute of the Project: The host institute of the project is responsible for providing infrastructure support and hosting the project	https://www.iitkgp.ac.in
3	National Digital Library of India Office, Indian Institute of Technology Kharagpur	The administrative and infrastructural headquarters of the project	Dr. B. Sutradhar bsutra@ndl.gov.in
4	Project PI / Joint PI	Principal Investigator and Joint Principal Investigators of the project	Dr. B. Sutradhar bsutra@ndl.gov.in Prof. Saswat Chakrabarti will be added soon
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