-
1
-
-
0037204545
-
Computational approaches to the prediction of the blood-brain distribution
-
Norinder U, Haeberlein M. 2002. Computational approaches to the prediction of the blood-brain distribution. Adv Drug Del Rev 54:291-313.
-
(2002)
Adv Drug Del Rev
, vol.54
, pp. 291-313
-
-
Norinder, U.1
Haeberlein, M.2
-
2
-
-
0032410164
-
Estimation of blood-brain barrier crossing of drugs using molecular size and shape and H-bonding descriptors
-
van de Waterbeemd H, Camenish G, Folkers G, Chretien JR, Raevsky OA. 1998. Estimation of blood-brain barrier crossing of drugs using molecular size and shape and H-bonding descriptors. J Drug Target 6:151-165.
-
(1998)
J Drug Target
, vol.6
, pp. 151-165
-
-
Van De Waterbeemd, H.1
Camenish, G.2
Folkers, G.3
Chretien, J.R.4
Raevsky, O.A.5
-
3
-
-
0036557847
-
Modeling blood-brain barrier partitioning using the electrotopological state
-
Rose K, Hall LH, Kier L. 2002. Modeling blood-brain barrier partitioning using the electrotopological state. J Chem Inf Comput Sci 42:651-666.
-
(2002)
J Chem Inf Comput Sci
, vol.42
, pp. 651-666
-
-
Rose, K.1
Hall, L.H.2
Kier, L.3
-
4
-
-
0023902147
-
2 receptor histamine antagonists
-
2 receptor histamine antagonists. J Med Chem 9:656-671.
-
(1988)
J Med Chem
, vol.9
, 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
Wilks, T.J.11
-
5
-
-
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 DE. 1999. 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 88:815-821.
-
(1999)
J Pharm Sci
, vol.88
, pp. 815-821
-
-
Clark, D.E.1
-
6
-
-
0035227969
-
High-throughput prediction of blood-brain partitioning: A termodynamic approach
-
Keserü GM, Molnár L. 2001. High-throughput prediction of blood-brain partitioning: A termodynamic approach. J Chem Inf Comput Sci 41:120-128.
-
(2001)
J Chem Inf Comput Sci
, vol.41
, pp. 120-128
-
-
Keserü, G.M.1
Molnár, L.2
-
7
-
-
0028813608
-
Animal models for studying transport across the blood-brain barrier
-
Bonate PL. 1995. Animal models for studying transport across the blood-brain barrier. J Neurosci Methods 56:1-15.
-
(1995)
J Neurosci Methods
, vol.56
, pp. 1-15
-
-
Bonate, P.L.1
-
8
-
-
0028108085
-
Hydrogen bonding. 33. Factors that influence the distribution of solutes between blood and brain
-
Abraham MH, Chadha HS, Mitchell RC. 1994. Hydrogen bonding. 33. Factors that influence the distribution of solutes between blood and brain. J Pharm Sci 83:1257-1268.
-
(1994)
J Pharm Sci
, vol.83
, pp. 1257-1268
-
-
Abraham, M.H.1
Chadha, H.S.2
Mitchell, R.C.3
-
9
-
-
0029610671
-
Hydrogen bonding. 36. Determination of blood brain distribution using octanol-water partition coefficients
-
Abraham MH, Chadha HS, Mitchell RC. 1995. Hydrogen bonding. 36. Determination of blood brain distribution using octanol-water partition coefficients. Drug Des Discov 13:123-131.
-
(1995)
Drug Des Discov
, vol.13
, pp. 123-131
-
-
Abraham, M.H.1
Chadha, H.S.2
Mitchell, R.C.3
-
10
-
-
0031048588
-
On the partitioning of ampholytes: Application to blood-brain distribution
-
Abraham MH, Takács-Novák K, Mitchell RC. 1997. On the partitioning of ampholytes: Application to blood-brain distribution. J Pharm Sci 86:310-315.
-
(1997)
J Pharm Sci
, vol.86
, pp. 310-315
-
-
Abraham, M.H.1
Takács-Novák, K.2
Mitchell, R.C.3
-
11
-
-
0028291586
-
Predicting the brain-penetrating capability of histaminergic compounds
-
Calder JAD, Ganellin CR. 1994. Predicting the brain-penetrating capability of histaminergic compounds. Drug Des Discov 11:259-268.
-
(1994)
Drug Des Discov
, vol.11
, pp. 259-268
-
-
Calder, J.A.D.1
Ganellin, C.R.2
-
12
-
-
0034213636
-
Predicting blood-brain barrier permeation from three-dimensional molecular structure
-
Crivori P, Cruciani G, Carrupt PA, Testa B. 2000. Predicting blood-brain barrier permeation from three-dimensional molecular structure. J Med Chem 43:2204-2216.
-
(2000)
J Med Chem
, vol.43
, pp. 2204-2216
-
-
Crivori, P.1
Cruciani, G.2
Carrupt, P.A.3
Testa, B.4
-
13
-
-
0034713376
-
A simple model for the prediction of blood-brain partitioning
-
Feher M, Sourial E, Schimidt JM. 2000. A simple model for the prediction of blood-brain partitioning. Int J Pharm 201:239-247.
-
(2000)
Int J Pharm
, vol.201
, pp. 239-247
-
-
Feher, M.1
Sourial, E.2
Schimidt, J.M.3
-
14
-
-
0036844787
-
Predicting blood-brain barrier partitioning of organic molecules using membrane-interaction QSAR analysis
-
Iyer M, Mishra R, Han Y, Hopfinger AJ. 2002. Predicting blood-brain barrier partitioning of organic molecules using membrane-interaction QSAR analysis. Pharm Res 19:1611-1621.
-
(2002)
Pharm Res
, vol.19
, pp. 1611-1621
-
-
Iyer, M.1
Mishra, R.2
Han, Y.3
Hopfinger, A.J.4
-
15
-
-
0030573058
-
Brain-brain distribution described by a combination of partition coefficient and molecular mass
-
Kaliszan R, Markuszewski M. 1996. Brain-brain distribution described by a combination of partition coefficient and molecular mass. Int J Pharm 145:9-16.
-
(1996)
Int J Pharm
, vol.145
, pp. 9-16
-
-
Kaliszan, R.1
Markuszewski, M.2
-
16
-
-
0032714220
-
Polar molecular surface as a dominating determinant for oral absorption and brain penetration of drugs
-
Kelder J, Grootenhuis PDJ, Bayada DM, Delbressine LPC, Ploemen JP. 1999. Polar molecular surface as a dominating determinant for oral absorption and brain penetration of drugs. Pharm Res 16:1514-1519.
-
(1999)
Pharm Res
, vol.16
, pp. 1514-1519
-
-
Kelder, J.1
Grootenhuis, P.D.J.2
Bayada, D.M.3
Delbressine, L.P.C.4
Ploemen, J.P.5
-
17
-
-
0030462889
-
Computation of brain-blood partitioning of organic solutes via free energy calculations
-
Lombardo F, Blake JF, Curatolo WJ. 1996. Computation of brain-blood partitioning of organic solutes via free energy calculations. J Med Chem 39:4750-4755.
-
(1996)
J Med Chem
, vol.39
, pp. 4750-4755
-
-
Lombardo, F.1
Blake, J.F.2
Curatolo, W.J.3
-
18
-
-
0033088690
-
Prediction of the brain-blood distribution of a large set of drugs from structurally derived descriptors using partial least-square (PLS) modeling
-
Luco JM. 1999. Prediction of the brain-blood distribution of a large set of drugs from structurally derived descriptors using partial least-square (PLS) modeling. J Chem Inf Comput Sci 39:396-404.
-
(1999)
J Chem Inf Comput Sci
, vol.39
, pp. 396-404
-
-
Luco, J.M.1
-
19
-
-
0031827249
-
Theoretical calculation and prediction of brain-blood partitioning of organic solutes using Molsurf parametrization and PLS statistics
-
Norinder U, Sjoberg P, Osterberg T. 1998. Theoretical calculation and prediction of brain-blood partitioning of organic solutes using Molsurf parametrization and PLS statistics. J Pharm Sci 87:952-959.
-
(1998)
J Pharm Sci
, vol.87
, pp. 952-959
-
-
Norinder, U.1
Sjoberg, P.2
Osterberg, T.3
-
20
-
-
0037309942
-
Recent advantages in the prediction of blood-brain partitioning from molecular structure
-
Lobell M, Molnár L, Keserü GM. 2003. Recent advantages in the prediction of blood-brain partitioning from molecular structure. J Pharm Sci 92:360-370.
-
(2003)
J Pharm Sci
, vol.92
, pp. 360-370
-
-
Lobell, M.1
Molnár, L.2
Keserü, G.M.3
-
21
-
-
0023546523
-
Hydrophobicity and central nervous system agents: On the principle of minimal hydrophobicity in drug design
-
Hansch C, Bjorkroth JP, Leo A. 1987. Hydrophobicity and central nervous system agents: On the principle of minimal hydrophobicity in drug design. J Pharm Sci 76:663-387.
-
(1987)
J Pharm Sci
, vol.76
, pp. 663-387
-
-
Hansch, C.1
Bjorkroth, J.P.2
Leo, A.3
-
22
-
-
0024267858
-
Characterization of an "in vitro" blood-brain barrier: Effects of molecular size and lipophilicity on cerebrovascular endothelial transport rates of drugs
-
van Bree JBMM, de Boer AG, Danhof M, Ginsel LA, Breimer DD. 1988. Characterization of an "in vitro" blood-brain barrier: Effects of molecular size and lipophilicity on cerebrovascular endothelial transport rates of drugs. J Pharmacol Exp Ther 247:1233-1239.
-
(1988)
J Pharmacol Exp Ther
, vol.247
, pp. 1233-1239
-
-
Van Bree, J.B.M.M.1
De Boer, A.G.2
Danhof, M.3
Ginsel, L.A.4
Breimer, D.D.5
-
23
-
-
0033655850
-
The method was originally introduced with the name TOSS-MODE that is now changed to TOPS-MODE: Estrada E. 2000. On the topological substructural molecular design (TOSS-MODE) in QSPR/QSAR and drug design research
-
The method was originally introduced with the name TOSS-MODE that is now changed to TOPS-MODE: Estrada E. 2000. On the topological substructural molecular design (TOSS-MODE) in QSPR/QSAR and drug design research. SAR QSAR Environ Res 11:55-73.
-
(2000)
SAR QSAR Environ Res
, vol.11
, pp. 55-73
-
-
-
24
-
-
0000068058
-
Spectral moments of edge adjacency matrix in molecular graph.1. Definition and application to the prediction of physical properties of alkanes
-
Estrada E. 1996. Spectral moments of edge adjacency matrix in molecular graph.1. Definition and application to the prediction of physical properties of alkanes. J Chem Inf Comput Sci 36:844-849.
-
(1996)
J Chem Inf Comput Sci
, vol.36
, pp. 844-849
-
-
Estrada, E.1
-
25
-
-
0000125522
-
Spectral moments of edge adjacency matrix in molecular graph. 2. Molecules containing heteroatoms and QSAR applications
-
Estrada E. 1997. Spectral moments of edge adjacency matrix in molecular graph. 2. Molecules containing heteroatoms and QSAR applications. J Chem Inf Comput Sci 37:320-328.
-
(1997)
J Chem Inf Comput Sci
, vol.37
, pp. 320-328
-
-
Estrada, E.1
-
26
-
-
0034038110
-
A novel approach for the virtual screening and rational design of anticancer compounds
-
Estrada E, Uriarte E, Montero A, Teijeira M, Santana L, De Clercq E. 2000. A novel approach for the virtual screening and rational design of anticancer compounds. J Med Chem 43:1975-1985.
-
(2000)
J Med Chem
, vol.43
, pp. 1975-1985
-
-
Estrada, E.1
Uriarte, E.2
Montero, A.3
Teijeira, M.4
Santana, L.5
De Clercq, E.6
-
27
-
-
0035225894
-
Quantitative structure-toxicity relationship using TOPS-MODE.1. Nitrobenzene toxicity to Tetrahymena pyriformis
-
Estrada E, Uriarte E. 2001. Quantitative structure-toxicity relationship using TOPS-MODE.1. Nitrobenzene toxicity to Tetrahymena pyriformis. SAR QSAR Environ Res 12:309-324.
-
(2001)
SAR QSAR Environ Res
, vol.12
, pp. 309-324
-
-
Estrada, E.1
Uriarte, E.2
-
28
-
-
0035755060
-
Quantitative structure-toxicity relationship using TOPS-MODE.2. Neurotoxicity of a non-congeneric series of solvents
-
Estrada E, Molina E, Uriarte E. 2001. Quantitative structure-toxicity relationship using TOPS-MODE.2. Neurotoxicity of a non-congeneric series of solvents. SAR QSAR Environ Res 12:445-459.
-
(2001)
SAR QSAR Environ Res
, vol.12
, pp. 445-459
-
-
Estrada, E.1
Molina, E.2
Uriarte, E.3
-
29
-
-
0036218627
-
A novel approach to determining physicochemical and absorption properties of 6-fluoroquinolone derivatives: Experimental assessment
-
Cabrera MA, González H, Fernández C, Plá-Delfina JM, Bermejo M. 2002. A novel approach to determining physicochemical and absorption properties of 6-fluoroquinolone derivatives: Experimental assessment. Eur J Pharm Biopharmacol 53:317-325.
-
(2002)
Eur J Pharm Biopharmacol
, vol.53
, pp. 317-325
-
-
Cabrera, M.A.1
González, H.2
Fernández, C.3
Plá-Delfina, J.M.4
Bermejo, M.5
-
30
-
-
0042836873
-
A topological-substructural molecular design (TOPS-MODE) approach to determining pharmacokinetics and pharmacological properties of 6-fluoroquinolone derivatives
-
Cabrera MA, Ruiz A, Fernández C, González I, Bermejo M. 2003. A topological-substructural molecular design (TOPS-MODE) approach to determining pharmacokinetics and pharmacological properties of 6-fluoroquinolone derivatives. Eur J Pharm Biopharm 56:197-206.
-
(2003)
Eur J Pharm Biopharm
, vol.56
, pp. 197-206
-
-
Cabrera, M.A.1
Ruiz, A.2
Fernández, C.3
González, I.4
Bermejo, M.5
-
31
-
-
0034861906
-
Prediction of intestinal absorption and blood-brain barrier penetration by computational methods
-
Clark DE. 2001. Prediction of intestinal absorption and blood-brain barrier penetration by computational methods. Comb Chem High Through Screening 4:477-496.
-
(2001)
Comb Chem High Through Screening
, vol.4
, pp. 477-496
-
-
Clark, D.E.1
-
33
-
-
12244271454
-
Predicting CNS permeability of drug molecules: Comparison of neural network and support vector machine algorithms
-
Doniger S, Hofmann T, Yeh J. 2002. Predicting CNS permeability of drug molecules: Comparison of neural network and support vector machine algorithms. J Comput Biol 9:849-864.
-
(2002)
J Comput Biol
, vol.9
, pp. 849-864
-
-
Doniger, S.1
Hofmann, T.2
Yeh, J.3
-
34
-
-
0029938236
-
Predicting blood-brain transport of drugs: A computational approach
-
Basak SC, Gute BD, Drewes LR. 1996. Predicting blood-brain transport of drugs: A computational approach. Pharm Res 13:775-778.
-
(1996)
Pharm Res
, vol.13
, pp. 775-778
-
-
Basak, S.C.1
Gute, B.D.2
Drewes, L.R.3
-
35
-
-
0032200893
-
Designing sedative/hynotic compounds from a novel substructural graph-theoretical approach
-
Estrada E, Peña A, García-Domenech R. 1998. Designing sedative/hynotic compounds from a novel substructural graph-theoretical approach. J Comput Aided Mol Design 12:583-595.
-
(1998)
J Comput Aided Mol Design
, vol.12
, pp. 583-595
-
-
Estrada, E.1
Peña, A.2
García-Domenech, R.3
-
36
-
-
0033730007
-
In Silico studies for the rational discovery of anticonvulsant compounds
-
Estrada E, Peña A. 2000. In Silico studies for the rational discovery of anticonvulsant compounds. Bioorg Med Chem 8:2755-2770.
-
(2000)
Bioorg Med Chem
, vol.8
, pp. 2755-2770
-
-
Estrada, E.1
Peña, A.2
-
37
-
-
0029231541
-
Edge adjacency relationships and a novel topological index related to molecular volume
-
Estrada E. 1995. Edge adjacency relationships and a novel topological index related to molecular volume. J Chem Inf Comput Sci 35:31-33.
-
(1995)
J Chem Inf Comput Sci
, vol.35
, pp. 31-33
-
-
Estrada, E.1
-
39
-
-
0033820007
-
Calculating partition coefficient by atom-additive method
-
Wang R, Gao Y, Lai L. 2000. Calculating partition coefficient by atom-additive method. Perspect Drug Discov Des 19:47-66.
-
(2000)
Perspect Drug Discov Des
, vol.19
, pp. 47-66
-
-
Wang, R.1
Gao, Y.2
Lai, L.3
-
40
-
-
0034609833
-
Fast calculation of molecular polar surface area as a sum of fragment-based contributions and its application to the prediction of drug transport properties
-
Ertl P, Rohde B, Selzer P. 2000. Fast calculation of molecular polar surface area as a sum of fragment-based contributions and its application to the prediction of drug transport properties. J Med Chem 43:3714-3717.
-
(2000)
J Med Chem
, vol.43
, pp. 3714-3717
-
-
Ertl, P.1
Rohde, B.2
Selzer, P.3
-
41
-
-
0023289451
-
Atomic physicochemical parameters for three-dimensional-structure- directed quantitative structure-activity relationships. 2. Modeling dispersive and hydrophobic interactions
-
Ghose AK, Crippen GM. 1987. Atomic physicochemical parameters for three-dimensional-structure-directed quantitative structure-activity relationships. 2. Modeling dispersive and hydrophobic interactions. J Chem Inf Comput Sci 27:21-35.
-
(1987)
J Chem Inf Comput Sci
, vol.27
, pp. 21-35
-
-
Ghose, A.K.1
Crippen, G.M.2
-
42
-
-
0000125764
-
A new model for calculating atomic charge in molecules
-
Gasteiger J, Marsilli M. 1978. A new model for calculating atomic charge in molecules. Tetrahedron Lett 34:3181-3184.
-
(1978)
Tetrahedron Lett
, vol.34
, pp. 3181-3184
-
-
Gasteiger, J.1
Marsilli, M.2
-
43
-
-
0345720252
-
Additivity methods in molecular polarizability
-
Miller KJ. 1990. Additivity methods in molecular polarizability. J Am Chem Soc 112:8533-8542.
-
(1990)
J Am Chem Soc
, vol.112
, pp. 8533-8542
-
-
Miller, K.J.1
-
44
-
-
20544433165
-
Van der Waals volumes and radii
-
Bondi A. 1964. van der Waals volumes and radii. J Phys Chem 68:441-451.
-
(1964)
J Phys Chem
, vol.68
, pp. 441-451
-
-
Bondi, A.1
-
45
-
-
0041402848
-
Quantitative structure-toxicity relationships using TOPS-MODE. 3. Structural factors influencing the permeability of commercial solvents through living human skin
-
Estrada E, Uriarte E, Gutierrez Y, González H. 2003. Quantitative structure-toxicity relationships using TOPS-MODE. 3. Structural factors influencing the permeability of commercial solvents through living human skin. SAR QSAR Environ Res 14:145-163.
-
(2003)
SAR QSAR Environ Res
, vol.14
, pp. 145-163
-
-
Estrada, E.1
Uriarte, E.2
Gutierrez, Y.3
González, H.4
-
47
-
-
0023965741
-
SMILES, a chemical language and information system. 1. Introduction to methodology and encoding rules
-
Weininger D. 1988. SMILES, a chemical language and information system. 1. Introduction to methodology and encoding rules. J Chem Inf Comput Sci 28:31-36.
-
(1988)
J Chem Inf Comput Sci
, vol.28
, pp. 31-36
-
-
Weininger, D.1
-
50
-
-
0038255018
-
Chemoinformatics and drug discovery
-
Xu J, Hagler A. 2002. Chemoinformatics and drug discovery. Molecules 7:566-600.
-
(2002)
Molecules
, vol.7
, pp. 566-600
-
-
Xu, J.1
Hagler, A.2
-
51
-
-
84958632244
-
Physicochemical and biological factors that influence a drug's cellular permeability by passive diffusion
-
Pliška V, Testa B, van de Waterbeemd H, editors. Weinheim: VCH
-
Conradi RA, Burton PS, Borchardt RT. 1996. Physicochemical and biological factors that influence a drug's cellular permeability by passive diffusion. In: Pliška V, Testa B, van de Waterbeemd H, editors. Lipophilicity in drug action and toxicology. Weinheim: VCH, pp 233-252.
-
(1996)
Lipophilicity in Drug Action and Toxicology
, pp. 233-252
-
-
Conradi, R.A.1
Burton, P.S.2
Borchardt, R.T.3
-
52
-
-
0035440324
-
Correlation and prediction of a large blood-brain distribution data set - An LFER study
-
Platts JA, Abraham MH, Zhao YH, Hersey A, Ijaz L, Butina D. 2001. Correlation and prediction of a large blood-brain distribution data set - An LFER study. Eur J Med Chem 36:719-730.
-
(2001)
Eur J Med Chem
, vol.36
, pp. 719-730
-
-
Platts, J.A.1
Abraham, M.H.2
Zhao, Y.H.3
Hersey, A.4
Ijaz, L.5
Butina, D.6
-
53
-
-
0034687231
-
Prediction of drug absorption using multivariate statistics
-
Egan WJ, Merz KM, Baldwin JJ. 2000. Prediction of drug absorption using multivariate statistics. J Med Chem 43:3867-3877.
-
(2000)
J Med Chem
, vol.43
, pp. 3867-3877
-
-
Egan, W.J.1
Merz, K.M.2
Baldwin, J.J.3
-
54
-
-
85030882164
-
Cetrizine
-
20001, February
-
Cetirizine. 20001. Monograph UBAT 167, February.
-
Monograph UBAT 167
-
-
-
55
-
-
0030690220
-
Stereoselective passage of mefloquine through the blood-brain barrier in the rat
-
Baudry S, Pham YT, Baune B, Vidrequin S, Crevoisier C, Gimenez F, Farinotti R. 1997. Stereoselective passage of mefloquine through the blood-brain barrier in the rat. J Pharm Pharmacol 49:1086-1090.
-
(1997)
J Pharm Pharmacol
, vol.49
, pp. 1086-1090
-
-
Baudry, S.1
Pham, Y.T.2
Baune, B.3
Vidrequin, S.4
Crevoisier, C.5
Gimenez, F.6
Farinotti, R.7
|