-
1
-
-
33746874714
-
A data base for partition of volatile organic compounds and drugs from blood/plasma/serum to brain, and an LFER analysis of the data
-
ABRAHAM, M.H.; IBRAHIM, A.; ZHAO, Y.; ACREE Jr., W.E. A data base for partition of volatile organic compounds and drugs from blood/plasma/serum to brain, and an LFER analysis of the data. J. Pharm. Sci., v.95, n.10, p.2091-2100, 2006.
-
(2006)
J. Pharm. Sci.
, vol.95
, Issue.10
, pp. 2091-2100
-
-
Abraham, M.H.1
Ibrahim, A.2
Zhao, Y.3
Acree Jr., W.E.4
-
2
-
-
3042988525
-
Conformational Analysis 130. MM2. A Hydrocarbon Force Field Utilizing V1 and V2 Torsional Terms
-
ALLINGER, N.L. Conformational Analysis 130. MM2. A Hydrocarbon Force Field Utilizing V1 and V2 Torsional Terms. J. Am. Chem. Soc., v.99, n.25, p.8127-8137, 1977.
-
(1977)
J. Am. Chem. Soc.
, vol.99
, Issue.25
, pp. 8127-8137
-
-
Allinger, N.L.1
-
3
-
-
0017411710
-
The Protein Data Bank: A computer-based archival file for macromolecular structures
-
BERNSTEIN, F.C.; KOETZLE, T.F.; WILLIAMS, G.J.B.; MEYER, E.F. JR.; BRICE, M.D.; RODGERS, J.R.; KENNARD, O.; SHIMANOUCHI, T.; TASUMI, M. The Protein Data Bank: a computer-based archival file for macromolecular structures. J. Mol. Biol., v.112, n.3, p.535-542, 1977.
-
(1977)
J. Mol. Biol.
, vol.112
, Issue.3
, pp. 535-542
-
-
Bernstein, F.C.1
Koetzle, T.F.2
Williams, G.J.B.3
Meyer Jr., E.F.4
Brice, M.D.5
Rodgers, J.R.6
Kennard, O.7
Shimanouchi, T.8
Tasumi, M.9
-
4
-
-
33846035753
-
Hypnotics and Sedatives
-
In: BRUNTON, L.L.; LAZO, J.S.; PARKER, K.L., (Eds.), 11. ed. New York: McGraw-Hill, cap. 16. 1 CD-ROM
-
CHARNEY, D.S.; MIHIC, S.J.; HARRIS, R.A. Hypnotics and Sedatives. In: BRUNTON, L.L.; LAZO, J.S.; PARKER, K.L., (Eds.). Goodman & Gilman's: The pharmacological basis of therapeutics. 11. ed. New York: McGraw-Hill, 2006. cap. 16. 1 CD-ROM.
-
(2006)
Goodman & Gilman's: The pharmacological basis of therapeutics
-
-
Charney, D.S.1
Mihic, S.J.2
Harris, R.A.3
-
5
-
-
79956309697
-
-
CHEMAXON LTD, Máramaros köz 3/a, 1037 Budapest, Hungary, (Conjunto de dados. Ambiente operacional)
-
CHEMAXON LTD. Marvinbeans Program Release 4.1.8. for Windows. Máramaros köz 3/a, 1037 Budapest, Hungary, 1998-2009. (Conjunto de dados. Ambiente operacional).
-
(1998)
Marvinbeans Program Release 4.1.8. for Windows
-
-
-
6
-
-
67649394120
-
A prediction model for blood-brain barrier permeation and analysis on its parameter biologically
-
CHEN, Y.; ZHU, Q.J.; PAN, J.; YANG, Y.; WU, X.P. A prediction model for blood-brain barrier permeation and analysis on its parameter biologically. Comput. Methods Progr. Biomed., v.95, n.3, p.280-287, 2009.
-
(2009)
Comput. Methods Progr. Biomed.
, vol.95
, Issue.3
, pp. 280-287
-
-
Chen, Y.1
Zhu, Q.J.2
Pan, J.3
Yang, Y.4
Wu, X.P.5
-
7
-
-
0032811868
-
Rapid calculation of polar molecular surface area and its application to the prediction of transport phenomena. 2. Prediction of blood-brain barrier penetration
-
CLARK, D.E. Rapid calculation of polar molecular surface area and its application to the prediction of transport phenomena. 2. Prediction of blood-brain barrier penetration. J. Pharm. Sci., v.88, n.8, p.815-821, 1999.
-
(1999)
J. Pharm. Sci.
, vol.88
, Issue.8
, pp. 815-821
-
-
Clark, D.E.1
-
8
-
-
0842341771
-
AM1: A new general purpose quantum mechanical molecular model
-
DEWAR, M. J. S.; ZOEBISCH, E. G.; HEALY, E. F.; STEWART, J. J. P. AM1: A new general purpose quantum mechanical molecular model. J. Am. Chem. Soc., v.107, n.13, p.3902-3909, 1985.
-
(1985)
J. Am. Chem. Soc.
, vol.107
, Issue.13
, pp. 3902-3909
-
-
Dewar, M.J.S.1
Zoebisch, E.G.2
Healy, E.F.3
Stewart, J.J.P.4
-
9
-
-
77949487557
-
Polar Surface Area
-
In: MANNHOLD, R.; KUBINYI, H.; FOLKERS, G. (Eds.), Weinheim: Wiley-VCH, cap.5
-
ERTL, P. Polar Surface Area. In: MANNHOLD, R.; KUBINYI, H.; FOLKERS, G. (Eds.). Molecular drug properties. Weinheim: Wiley-VCH, 2007. v.37, cap.5, p.111-126.
-
(2007)
Molecular drug properties
, vol.37
, pp. 111-126
-
-
Ertl, P.1
-
10
-
-
0034609833
-
Fast Calculation of Molecular Polar Surface Area and its Application on the Prediction of Drug Transport Properties
-
ERTL, P.; ROHDE, B.; SELZER, P.; Fast Calculation of Molecular Polar Surface Area and its Application on the Prediction of Drug Transport Properties. J. Med. Chem., v.43, n.20, p.3714-3717, 2000.
-
(2000)
J. Med. Chem.
, vol.43
, Issue.20
, pp. 3714-3717
-
-
Ertl, P.1
Rohde, B.2
Selzer, P.3
-
11
-
-
2942624252
-
Potential of biopartitioning micellar chromatography as an in vitro technique for predicting drug penetration across the blood-brain barrier
-
ESCUDER-GILABERT, L.; MOLERO-MONFORT, M.; VILLANUEVA-CAMAÑAS, R.M.; SAGRADO, S.; MEDINA-HERNÁNDEZ, M.J. Potential of biopartitioning micellar chromatography as an in vitro technique for predicting drug penetration across the blood-brain barrier. J. Chromatogr. B. Anal. Technol. Biomed. Life Sci., v.807, n.2, p.193-201, 2004.
-
(2004)
J. Chromatogr. B. Anal. Technol. Biomed. Life Sci.
, vol.807
, Issue.2
, pp. 193-201
-
-
Escuder-Gilabert, L.1
Molero-Monfort, M.2
Villanueva-Camañas, R.M.3
Sagrado, S.4
Medina-Hernández, M.J.5
-
12
-
-
0036982903
-
Multivariate QSAR
-
FERREIRA, M.M.C. Multivariate QSAR. J. Braz. Chem. Soc., v.13, n.6, p.742-753, 2002.
-
(2002)
J. Braz. Chem. Soc.
, vol.13
, Issue.6
, pp. 742-753
-
-
Ferreira, M.M.C.1
-
13
-
-
0000206175
-
Quimiometria I: Calibração multivariada, um tutorial
-
FERREIRA, M.M.C.; ANTUNES, A.M.; MELGO, M.S.; VOLPE, P.L.O. Quimiometria I: calibração multivariada, um tutorial. Quim. Nova, v.22, n.5, p.724-731, 1999.
-
(1999)
Quim. Nova
, vol.22
, Issue.5
, pp. 724-731
-
-
Ferreira, M.M.C.1
Antunes, A.M.2
Melgo, M.S.3
Volpe, P.L.O.4
-
14
-
-
25144505772
-
Structural basis of the drug-binding specificity of human serum albumin
-
GHUMAN, J.; ZUNSZAIN, P.A.; PETITPAS, I.; BHATTACHARYA, A.A.; OTAGIRI, M.; CURRY, S. Structural basis of the drug-binding specificity of human serum albumin. J. Mol. Biol., v.353, n.1, p.38-52, 2005.
-
(2005)
J. Mol. Biol.
, vol.353
, Issue.1
, pp. 38-52
-
-
Ghuman, J.1
Zunszain, P.A.2
Petitpas, I.3
Bhattacharya, A.A.4
Otagiri, M.5
Curry, S.6
-
15
-
-
27144435943
-
In silico predictions of blood-brain barrier penetration: Considerations to "keep in mind"
-
GOODWIN, J.T.; CLARK, D.E.; In silico predictions of blood-brain barrier penetration: considerations to "keep in mind". J. Pharmacol. Exp. Ther., v.315, n.2, p.477-483, 2005.
-
(2005)
J. Pharmacol. Exp. Ther.
, vol.315
, Issue.2
, pp. 477-483
-
-
Goodwin, J.T.1
Clark, D.E.2
-
16
-
-
0033981738
-
Determinants of passive Drug Entry into the Central Nervous System
-
HABGOOD, M.D.; BEGLEY, D.J.; ABBOTT, N.J. Determinants of passive Drug Entry into the Central Nervous System. Cell Mol. Neurobiol., v.20, n.2, p.231-253, 2000.
-
(2000)
Cell Mol. Neurobiol.
, vol.20
, Issue.2
, pp. 231-253
-
-
Habgood, M.D.1
Begley, D.J.2
Abbott, N.J.3
-
17
-
-
44949250688
-
Blood-brain barrier permeability considerations for CNS-targeted compound library design
-
HITCHCOCK, S.A. Blood-brain barrier permeability considerations for CNS-targeted compound library design. Curr. Opin. Chem. Biol., v.12, n.3, p.318-323, 2008.
-
(2008)
Curr. Opin. Chem. Biol.
, vol.12
, Issue.3
, pp. 318-323
-
-
Hitchcock, S.A.1
-
18
-
-
79951870374
-
-
HYPERCUBE INC, Gainesville, FL, (Conjunto de dados. Ambiente operacional)
-
HYPERCUBE INC. Hyperchem Program Release 7.51 for Windows, Gainesville, FL, 2002. (Conjunto de dados. Ambiente operacional).
-
(2002)
Hyperchem Program Release 7.51 for Windows
-
-
-
19
-
-
54949135608
-
-
INFOMETRIX, INC, Woodinville, WA, (Conjunto de dados. Ambiente operacional)
-
INFOMETRIX, INC. Pirouette 3.11, Woodinville, WA, 1990-2003. (Conjunto de dados. Ambiente operacional).
-
(1990)
Pirouette 3.11
-
-
-
20
-
-
0036844787
-
Predicting blood-brain barrier partitioning of organic molecules using membrane-interaction QSAR analysis
-
IYER, M.; MISHRA, R.; HAN, Y.; HOPFINGER, A.J. Predicting blood-brain barrier partitioning of organic molecules using membrane-interaction QSAR analysis. Pharm. Res., v.19, n.11, p.1611-1621, 2002.
-
(2002)
Pharm. Res.
, vol.19
, Issue.11
, pp. 1611-1621
-
-
Iyer, M.1
Mishra, R.2
Han, Y.3
Hopfinger, A.J.4
-
21
-
-
33646864083
-
Correlation of blood-brain penetration using structural descriptors
-
KATRITZKY, A.R., KUANAR, M.; SLAVOV, S.; DOBCHEV, D.A.; FARA, D.C.; KARELSON, M.; ACREE, W.E. Jr.; SOLOV'EV, V.P.; VARNEK, A. Correlation of blood-brain penetration using structural descriptors. Bioorg. Med. Chem., v.14, n.14, p.4888-4917, 2006.
-
(2006)
Bioorg. Med. Chem.
, vol.14
, Issue.14
, pp. 4888-4917
-
-
Katritzky, A.R.1
Kuanar, M.2
Slavov, S.3
Dobchev, D.A.4
Fara, D.C.5
Karelson, M.6
Acree Jr., W.E.7
Solov'Ev, V.P.8
Varnek, A.9
-
22
-
-
34547666859
-
Benchmarking of QSAR models for blood-brain barrier permeation
-
KONOVALOV, D.A.; COOMANS, D.; DECONINCK, E.; HEYDEN, Y.V.; Benchmarking of QSAR models for blood-brain barrier permeation. J. Chem. Inf. Model, v.47, n.4, p.1648-1656, 2007.
-
(2007)
J. Chem. Inf. Model
, vol.47
, Issue.4
, pp. 1648-1656
-
-
Konovalov, D.A.1
Coomans, D.2
Deconinck, E.3
Heyden, Y.V.4
-
23
-
-
26944502743
-
Effects of Selection of Molecular Descriptors on the Prediction of Blood-Brain Barrier Penetration and Nonpenetrating Agents by Statistical Learning Methods
-
LI, H.; YAP, C.W.; UNG, C.Y.; XUE, Y.; CAO, Z.W.; CHEN, Y.Z. Effects of Selection of Molecular Descriptors on the Prediction of Blood-Brain Barrier Penetration and Nonpenetrating Agents by Statistical Learning Methods. J. Chem. Inf. Model, v.45, n.5, p.1376-1384, 2005.
-
(2005)
J. Chem. Inf. Model
, vol.45
, Issue.5
, pp. 1376-1384
-
-
Li, H.1
Yap, C.W.2
Ung, C.Y.3
Xue, Y.4
Cao, Z.W.5
Chen, Y.Z.6
-
24
-
-
0141764816
-
Drug delivery to the central nervous system: A review
-
MISRA, A.; GANESH, S.; SHAHIWALA, A.; SHAH, S.P. Drug delivery to the central nervous system: a review. J. Pharm. Pharm. Sci., v.6, n.2, p.252-273, 2003.
-
(2003)
J. Pharm. Pharm. Sci.
, vol.6
, Issue.2
, pp. 252-273
-
-
Misra, A.1
Ganesh, S.2
Shahiwala, A.3
Shah, S.P.4
-
25
-
-
15344343054
-
In silico ADME modelling: Prediction models for blood-brain barrier permeability using a systematic variable selection method
-
NARAYANAN, R.; GUNTURI, S.B. In silico ADME modelling: prediction models for blood-brain barrier permeability using a systematic variable selection method. Bioorg. Med. Chem., v.13, n.8, p.3017-3028, 2005.
-
(2005)
Bioorg. Med. Chem.
, vol.13
, Issue.8
, pp. 3017-3028
-
-
Narayanan, R.1
Gunturi, S.B.2
-
26
-
-
0037204545
-
Computational approaches to the prediction of the blood-brain distribution
-
NORINDER, U.; HAEBERLEIN, M. Computational approaches to the prediction of the blood-brain distribution. Adv. Drug Deliv. Rev. v.54, n.3, p.291-313, 2002.
-
(2002)
Adv. Drug Deliv. Rev.
, vol.54
, Issue.3
, pp. 291-313
-
-
Norinder, U.1
Haeberlein, M.2
-
27
-
-
0035067134
-
BuildQSAR: A new computer program for QSAR analysis
-
OLIVEIRA, D.B.; GAUDIO, A.C. BuildQSAR: A new computer program for QSAR analysis. QSAR Comb. Sci., v.19, n.6, p.599-601, 2003.
-
(2003)
QSAR Comb. Sci.
, vol.19
, Issue.6
, pp. 599-601
-
-
Oliveira, D.B.1
Gaudio, A.C.2
-
29
-
-
34548178234
-
Antidepressant binding site in a bacterial homologue of neurotransmitter transporters
-
SINGH, S.K.; YAMASHITA, A.; GOUAUX, E. Antidepressant binding site in a bacterial homologue of neurotransmitter transporters. Nature, v.448, n.7156, p.952-956, 2007.
-
(2007)
Nature
, vol.448
, Issue.7156
, pp. 952-956
-
-
Singh, S.K.1
Yamashita, A.2
Gouaux, E.3
-
30
-
-
1542503699
-
Computational models to predict blood-brain barrier permeation and CNS activity
-
SUBRAMANIAN, G.; KITCHEN, D.B. Computational models to predict blood-brain barrier permeation and CNS activity. J. Comput. Aided Mol. Des., v.17, n.10, p.643-664, 2003.
-
(2003)
J. Comput. Aided Mol. Des.
, vol.17
, Issue.10
, pp. 643-664
-
-
Subramanian, G.1
Kitchen, D.B.2
-
31
-
-
31644437048
-
Transport of carbamazepine and drug interactions at blood-brain barrier
-
SUN, J.J.; XIE, L.; LIU, X.D. Transport of carbamazepine and drug interactions at blood-brain barrier. Acta Pharmacol. Sin., v.27, n.2, p.249-253, 2006.
-
(2006)
Acta Pharmacol. Sin.
, vol.27
, Issue.2
, pp. 249-253
-
-
Sun, J.J.1
Xie, L.2
Liu, X.D.3
-
32
-
-
15044339524
-
QSAR: A Abordagem de Hansch
-
TAVARES, L.C., QSAR: A Abordagem de Hansch. Quim. Nova, v.27, n.4, p.631-639, 2004.
-
(2004)
Quim. Nova
, vol.27
, Issue.4
, pp. 631-639
-
-
Tavares, L.C.1
-
33
-
-
43049117481
-
Prediction of blood-brain partitioning: A model based on ab initio calculated quantum chemical descriptors
-
VAN DAMME, S.; LANGENAEKER, W.; BULTINCK, P. Prediction of blood-brain partitioning: A model based on ab initio calculated quantum chemical descriptors. J. Mol. Graph Model., v.26, n.8, p.1223-1236, 2008.
-
(2008)
J. Mol. Graph Model.
, vol.26
, Issue.8
, pp. 1223-1236
-
-
van Damme, S.1
Langenaeker, W.2
Bultinck, P.3
-
34
-
-
84882530187
-
Quantitative Approaches to Structure-Activity Relationship
-
In: WERMUTH, C.G. (Ed.), 3. ed. New York: Academic Press, cap. 23, 29
-
VAN DE WATERBEEMD, H.; ROSE, S. Quantitative Approaches to Structure-Activity Relationship. In: WERMUTH, C.G. (Ed.). The practice of medicinal chemistry. 3. ed. New York: Academic Press, 2008. cap. 23, 29.
-
(2008)
The practice of medicinal chemistry
-
-
van de Waterbeemd, H.1
Rose, S.2
-
35
-
-
0023902147
-
Development of a new physicochemical model for brain penetration and its application to the design of centrally acting H2 receptor histamine antagonists
-
YOUNG, R.C.; MITCHELL, R.C.; BROWN, T.H.; GANELLIN, C.R.; GRIFFITHS, R.; JONES, M.; RANA, K.K.; SAUNDERS, D.; SMITH, I.R.; SORE, N.E. Development of a new physicochemical model for brain penetration and its application to the design of centrally acting H2 receptor histamine antagonists. J. Med. Chem., v.31, n.3, p.656-671, 1988.
-
(1988)
J. Med. Chem.
, vol.31
, Issue.3
, pp. 656-671
-
-
Young, R.C.1
Mitchell, R.C.2
Brown, T.H.3
Ganellin, C.R.4
Griffiths, R.5
Jones, M.6
Rana, K.K.7
Saunders, D.8
Smith, I.R.9
Sore, N.E.10
-
36
-
-
46749152924
-
QSAR modeling of the blood-brain barrier permeability for diverse organic compounds
-
ZHANG, L.; ZHU, H.; OPREA, T.I.; GOLBRAIKH, A.; TROPSHA, A. QSAR modeling of the blood-brain barrier permeability for diverse organic compounds. Pharm. Res., v.25, n.8, p.1902-1914, 2008.
-
(2008)
Pharm. Res.
, vol.25
, Issue.8
, pp. 1902-1914
-
-
Zhang, L.1
Zhu, H.2
Oprea, T.I.3
Golbraikh, A.4
Tropsha, A.5
-
37
-
-
33846892037
-
Predicting penetration across the blood-brain barrier from simple descriptors and fragmentation schemes
-
ZHAO, Y.H.; ABRAHAM, M.H.; IBRAHIM, A.; FISH, P.V.; COLE, S.; LEWIS, M.L.; DE GROOT, M.J.; REYNOLDS, D.P. Predicting penetration across the blood-brain barrier from simple descriptors and fragmentation schemes. J. Chem. Inf. Model., v.47, n.1, p.170-175, 2007.
-
(2007)
J. Chem. Inf. Model.
, vol.47
, Issue.1
, pp. 170-175
-
-
Zhao, Y.H.1
Abraham, M.H.2
Ibrahim, A.3
Fish, P.V.4
Cole, S.5
Lewis, M.L.6
de Groot, M.J.7
Reynolds, D.P.8
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