Predicting CNS permeability of drug molecules: Comparison of neural network and support vector machine algorithms

Journal of Computational Biology

Volumn 9, Issue 6, 2002, Pages 849-864

  Doniger, Scott ^a   Hofmann, Thomas ^b   Yeh, Joanne ^a  

^a BROWN UNIVERSITY   (United States)

^b Brown Univerity   (United States)

Author keywords

Blood brain barrier; Central nervous system; Kernel methods; Machine learning algorithms; Neural net; Predictive methods; Support vector machine

Indexed keywords

ACETYLSALICYLIC ACID; ADRENALIN; ALLOPURINOL; AMINOPHYLLINE; AMIODARONE; ASTEMIZOLE; ATROPINE; BETAMETHASONE; CARBENICILLIN; CARBIDOPA; CEFAPIRIN; CEFAZOLIN; CHLORAMPHENICOL; CHLOROTHIAZIDE; CHLORTALIDONE; CLOFIBRATE; CORTISONE; COUMARIN; DAPSONE; DEXAMETHASONE; DICYCLOVERINE; DIGITOXIN; DIGOXIN; DOPAMINE; DOXORUBICIN; ECONAZOLE; ENKEPHALIN; PARACETAMOL; SALBUTAMOL; UNINDEXED DRUG;

ALGORITHM; ANALYTIC METHOD; ARTICLE; CENTRAL NERVOUS SYSTEM; COMPARATIVE STUDY; DATA ANALYSIS; DIFFUSION; DRUG FORMULATION; DRUG PENETRATION; HYDROGEN BOND; LIPOPHILICITY; MACHINE; MOLECULAR WEIGHT; MOLECULE; NERVE CELL NETWORK; PARAMETER; PERFORMANCE; PREDICTION; PRIORITY JOURNAL; TASK PERFORMANCE; TRAINING;

ALGORITHMS; BLOOD-BRAIN BARRIER; CENTRAL NERVOUS SYSTEM; MOLECULAR STRUCTURE; NEURAL NETWORKS (COMPUTER); PERMEABILITY; PHARMACEUTICAL PREPARATIONS;

EID: 12244271454     PISSN: 10665277     EISSN: None     Source Type: Journal    
DOI: 10.1089/10665270260518317     Document Type: Article

References (12)

1. Ajay, A., Walters, W.P., and Murcko, M.A. 1998. Can we learn to distinguish between "drug-like" and "nondrug-like" molecules? J. Medicinal Chemistry 41, 3314-3324.
2. Ajay, A., Bemis, G.W., and Murcko, M.A. 1999. Designing libraries with CNS activity. J. Medicinal Chemistry 42, 4942-4951.
3. Crivori, et al. 2000. Predicting blood brain barrier permeation from three dimensional molecular structure. J. Medicinal Chemistry 43, 2204-2216.
4. Fischer, H., Gottschlich, R., and Seelig, A. 1998. Blood-brain barrier permeation: Molecular parameter governing passive diffusion. J. Membrane Biology 165, 201-211.
5. Luco, J. 1999. Predicition of the brain blood distribution of a large set of drugs from structurally derived descriptors using partial least-squares modeling. J. Chem. Inf. Comput. Sci. 39, 396-404.
6. Lundbeck, H. 2000. Psychotropics Database 2000-2001.
7. Matlab Neural Net Toolbox, The Mathworks Inc.
8. NCI database, ChemSW. 420 F Executive Ct., N. Fairfield, CA 94585. www.chemsw.com.
9. Pardridge, W. 1998. CNS drug design based on principles of blood-brain barrier transport. J. Neurochemistry 70(5), 1781-1792.
10. Physicians' Desk Reference, Medical Economics Company. www.pdr.net.
11. van de Waterbeemd, H., Camenisch, G., Folkers, G., Chretien, J.R., and Raevsky, O.A. 1998. Estimation of blood brain barrier crossing of drugs using molecular size and shape, and H-bonding descriptors. J. Drug Targeting 6(2) 151-165.
12. www.nlm.nih.gov/medlineplus/druginformation.html. Supported by the National Library of Medicine.