-
1
-
-
1042266257
-
Prediction of blood-brain barrier penetration: Are we missing the point?
-
Martin, I. Prediction of blood-brain barrier penetration: are we missing the point? Drug Discov Today, 2004, 9(4), 161-162.
-
(2004)
Drug Discov Today
, vol.9
, Issue.4
, pp. 161-162
-
-
Martin, I.1
-
2
-
-
0035106611
-
Lipophilicity in PK design: Methyl, Ethyl, futile
-
van de Waterbeemd, H.; Smith, DA.; Jones, B. Lipophilicity in PK design: Methyl, Ethyl, futile. C. J of Comput-Aided Mol Des, 2001, 15(3), 273-286.
-
(2001)
C. J of Comput-Aided Mol Des
, vol.15
, Issue.3
, pp. 273-286
-
-
van de Waterbeemd, H.1
Smith, D.A.2
Jones, B.3
-
3
-
-
72449185642
-
Addressing Central Nervous System (CNS) Penetration in Drug Discovery: Basics and Implications of the Evolving New Concept
-
Reichel, A. Addressing Central Nervous System (CNS) Penetration in Drug Discovery: Basics and Implications of the Evolving New Concept. Chem Biodivers, 2009, 6(11), 2030-2049.
-
(2009)
Chem Biodivers
, vol.6
, Issue.11
, pp. 2030-2049
-
-
Reichel, A.1
-
4
-
-
67649408864
-
Unbound brain concentration determines receptor occupancy: A correlation of drug concentration and brain serotonin and dopamine reuptake transporter occupancy for eighteen compounds in rats
-
Liu, X.; Vilenski, O.; Kwan, J.; Apparsundaram, S.; Weikert, R. Unbound brain concentration determines receptor occupancy: a correlation of drug concentration and brain serotonin and dopamine reuptake transporter occupancy for eighteen compounds in rats. Drug Metab Dispos, 2009, 37(7), 1548-1556.
-
(2009)
Drug Metab Dispos
, vol.37
, Issue.7
, pp. 1548-1556
-
-
Liu, X.1
Vilenski, O.2
Kwan, J.3
Apparsundaram, S.4
Weikert, R.5
-
5
-
-
34047114789
-
Use of plasma and brain unbound fractions to assess the extent of brain distribution of 34 drugs: Comparison of unbound concentration ratios to in vivo p-glycoprotein efflux ratios
-
Kalvass, J.C.; Maurer, T.S.; Pollack, G.M. Use of plasma and brain unbound fractions to assess the extent of brain distribution of 34 drugs: comparison of unbound concentration ratios to in vivo p-glycoprotein efflux ratios. Drug Metab Dispos, 2007, 35(4), 660-666.
-
(2007)
Drug Metab Dispos
, vol.35
, Issue.4
, pp. 660-666
-
-
Kalvass, J.C.1
Maurer, T.S.2
Pollack, G.M.3
-
6
-
-
0031936583
-
Pharma-cokinetic-pharmacodynamic modelling of the electroencephalogram effect of synthetic opioids in the rat. Correlation with the u- opioid receptor
-
Cox, E.H.; Kerbusch, T.; Van der Graaf, P.H., Danhof M. Pharma-cokinetic-pharmacodynamic modelling of the electroencephalogram effect of synthetic opioids in the rat. Correlation with the u- opioid receptor. J Pharmacol Exp Ther, 1998, 284(3), 1095-1103.
-
(1998)
J Pharmacol Exp Ther
, vol.284
, Issue.3
, pp. 1095-1103
-
-
Cox, E.H.1
Kerbusch, T.2
van der Graaf, P.H.3
Danhof, M.4
-
7
-
-
63849337048
-
Receptor occupancy and brain free fraction
-
Watson, J.; Wright, S.; Lucas, A.; Clarke, K.L.; Viggers, J.; Cheetham, S.; Jeffrey, P.; Porter, R.; Read, K. D. Receptor occupancy and brain free fraction. Drug Metab Dispos, 2009, 37(4), 753-760.
-
(2009)
Drug Metab Dispos
, vol.37
, Issue.4
, pp. 753-760
-
-
Watson, J.1
Wright, S.2
Lucas, A.3
Clarke, K.L.4
Viggers, J.5
Cheetham, S.6
Jeffrey, P.7
Porter, R.8
Read, K.D.9
-
8
-
-
0026050401
-
Pharmacokinetic-pharmacodynamic modeling of the electroencephalographic effects of benzodiazepines. Correlation with receptor binding and anticonvulsant activity
-
Mandema, J.W.; Sansom, L.N.; Dios-Vieitez, M.C.; Hollander-Jansen, M., Danhof, M. Pharmacokinetic-pharmacodynamic modeling of the electroencephalographic effects of benzodiazepines. Correlation with receptor binding and anticonvulsant activity. J Pharmacol Exp Ther, 1991, 257(1), 472-478.
-
(1991)
J Pharmacol Exp Ther
, vol.257
, Issue.1
, pp. 472-478
-
-
Mandema, J.W.1
Sansom, L.N.2
Dios-Vieitez, M.C.3
Hollander-Jansen, M.4
Danhof, M.5
-
9
-
-
0026058369
-
Pharmacokinetic-pharmacodynamic modelling of the EEG effects of midazolam in individual rats: Influence of rate and route of administration
-
Mandema, J.W.; Tukker, E.; Danhof, M.E. Pharmacokinetic-pharmacodynamic modelling of the EEG effects of midazolam in individual rats: influence of rate and route of administration. Br J Pharmacol, 2012, 102, 663-668.
-
(2012)
Br J Pharmacol
, vol.102
, pp. 663-668
-
-
Mandema, J.W.1
Tukker, E.2
Danhof, M.E.3
-
10
-
-
0027466688
-
Receptor-based pharmacokinetic-pharmacodynamic analysis of corticosteroids
-
Derendorf, H.; Hochhaus, G.; Möllmann, H.; Barth, J.; Krieg, M.; Tunn, S.; Möllmann, C. Receptor-based pharmacokinetic-pharmacodynamic analysis of corticosteroids. J Clin Pharmacol, 1993, 33(2), 115-123.
-
(1993)
J Clin Pharmacol
, vol.33
, Issue.2
, pp. 115-123
-
-
Derendorf, H.1
Hochhaus, G.2
Möllmann, H.3
Barth, J.4
Krieg, M.5
Tunn, S.6
Möllmann, C.7
-
11
-
-
0025994730
-
Microdialysis-principles and applications for studies in animals and man
-
Ungerstedt, U. Microdialysis-principles and applications for studies in animals and man. J Intern Med, 1991, 230(4), 365-373.
-
(1991)
J Intern Med
, vol.230
, Issue.4
, pp. 365-373
-
-
Ungerstedt, U.1
-
12
-
-
11144290156
-
Relationship between exposure and nonspecific binding of thirty-three central nervous system drugs in mice
-
Maurer, T.S.; Debartolo, D.B.; Tess, DA.; Scott, D.O. Relationship between exposure and nonspecific binding of thirty-three central nervous system drugs in mice. Drug Metab Dispos, 2005, 33(1), 175-181.
-
(2005)
Drug Metab Dispos
, vol.33
, Issue.1
, pp. 175-181
-
-
Maurer, T.S.1
Debartolo, D.B.2
Tess, D.A.3
Scott, D.O.4
-
13
-
-
33645821904
-
Evaluation of the utility of brain slice methods to study brain penetration
-
Becker, S.; Liu, X. Evaluation of the utility of brain slice methods to study brain penetration. Drug Metab Dispos, 2006, 34(5), 855-861.
-
(2006)
Drug Metab Dispos
, vol.34
, Issue.5
, pp. 855-861
-
-
Becker, S.1
Liu, X.2
-
14
-
-
34548071206
-
Hammarlund-Udenaes, In vitro methods for estimating unbound drug concentrations in the brain interstitial and intracellular fluids
-
Fridén, M.; Gupta, A.; Antonsson, M.; Bredberg, U.; Hammarlund-Udenaes, In vitro methods for estimating unbound drug concentrations in the brain interstitial and intracellular fluids. M. Drug Metab Dispos, 2007, 35(9), 1711-1719.
-
(2007)
M. Drug Metab Dispos
, vol.35
, Issue.9
, pp. 1711-1719
-
-
Fridén, M.1
Gupta, A.2
Antonsson, M.3
Bredberg, U.4
-
15
-
-
79951865101
-
Measurement of unbound drug exposure in brain: Modeling of pH partitioning explains diverging results between the brain slice and brain homogenate methods
-
Fridén, M.; Bergström, F.; Wan, H.; Rehngren, M.; Ahlin, G.; Hammarlund-Udenaes, M.; Bredberg, U. Measurement of unbound drug exposure in brain: modeling of pH partitioning explains diverging results between the brain slice and brain homogenate methods. Drug Metab Dispos, 2011, 39(3), 353-362.
-
(2011)
Drug Metab Dispos
, vol.39
, Issue.3
, pp. 353-362
-
-
Fridén, M.1
Bergström, F.2
Wan, H.3
Rehngren, M.4
Ahlin, G.5
Hammarlund-Udenaes, M.6
Bredberg, U.7
-
16
-
-
71649107843
-
In vivo, in vitro and in silico methods for small molecule transfer across the BBB
-
Mensch, J.; Oyarzabal, J.; Mackie, C.; Augustijns, P. In vivo, in vitro and in silico methods for small molecule transfer across the BBB. J Pharm Sci, 2009, 98(12), 4429-4468.
-
(2009)
J Pharm Sci
, vol.98
, Issue.12
, pp. 4429-4468
-
-
Mensch, J.1
Oyarzabal, J.2
Mackie, C.3
Augustijns, P.4
-
17
-
-
70350397386
-
Brain drug targeting: A computational approach for overcoming blood-brain barrier
-
Mehdipour, A.R.; Hamidi, M. Brain drug targeting: a computational approach for overcoming blood-brain barrier. Drug Discov Today, 2009, 14(21), 1030-1036.
-
(2009)
Drug Discov Today
, vol.14
, Issue.21
, pp. 1030-1036
-
-
Mehdipour, A.R.1
Hamidi, M.2
-
18
-
-
23844552172
-
A Review of Methods for Computational Prediction of Blood-Brain Partitioning
-
Kaznessis, Y.N. A Review of Methods for Computational Prediction of Blood-Brain Partitioning. Curr Med Chem: Cent Nerv Syst Agents, 2005, 5(3), 185-191.
-
(2005)
Curr Med Chem: Cent Nerv Syst Agents
, vol.5
, Issue.3
, pp. 185-191
-
-
Kaznessis, Y.N.1
-
19
-
-
79954609232
-
QSAR analysis of blood-brain distribution: The influence of plasma and brain tissue binding
-
Lanevskij, K.; Dapkunas, J.; Juska, L.; Japertas, P.; Didziapetris, R. QSAR analysis of blood-brain distribution: The influence of plasma and brain tissue binding. J Pharm Sci, 2011, 100(6), 2147-2160.
-
(2011)
J Pharm Sci
, vol.100
, Issue.6
, pp. 2147-2160
-
-
Lanevskij, K.1
Dapkunas, J.2
Juska, L.3
Japertas, P.4
Didziapetris, R.5
-
20
-
-
79957892369
-
In silico prediction of unbound brain-to-plasma concentration ratio using machine learning algorithms
-
Chen, H.; Winiwarter, S.; Fridén, M.; Antonsson, M.; Engkvist, O. In silico prediction of unbound brain-to-plasma concentration ratio using machine learning algorithms. J Mol Graph Model, 2011, 29(8), 985-995.
-
(2011)
J Mol Graph Model
, vol.29
, Issue.8
, pp. 985-995
-
-
Chen, H.1
Winiwarter, S.2
Fridén, M.3
Antonsson, M.4
Engkvist, O.5
-
21
-
-
34648813134
-
High-throughput screening of drug-brain tissue binding and in silico prediction for assessment of central nervous system drug delivery
-
Wan, H.; Rehngren, M.; Giordanetto, F.; Bergström, F.; Tunek, A. High-throughput screening of drug-brain tissue binding and in silico prediction for assessment of central nervous system drug delivery. J Med Chem, 2007, 50(19), 4606-4615.
-
(2007)
J Med Chem
, vol.50
, Issue.19
, pp. 4606-4615
-
-
Wan, H.1
Rehngren, M.2
Giordanetto, F.3
Bergström, F.4
Tunek, A.5
-
22
-
-
79959833862
-
Predicting Binding to P-Glycoprotein by Flexible Receptor Docking
-
Dolghih, E.; Bryant, C.; Renslo, A.R.; Jacobson, M.P. Predicting Binding to P-Glycoprotein by Flexible Receptor Docking PLoS Comput Biol, 2011, 7(6), e1002083.
-
(2011)
PLoS Comput Biol
, vol.7
, Issue.6
-
-
Dolghih, E.1
Bryant, C.2
Renslo, A.R.3
Jacobson, M.P.4
-
23
-
-
84859269331
-
Computational models for predicting substrates or inhibitors of P-glycoprotein
-
Chen, L.; Li, Y.; Yu, H.; Zhang, L.; Hou, T. Computational models for predicting substrates or inhibitors of P-glycoprotein. Drug Dis-cov Today, 2012, 17(7), 343-351.
-
(2012)
Drug Dis-cov Today
, vol.17
, Issue.7
, pp. 343-351
-
-
Chen, L.1
Li, Y.2
Yu, H.3
Zhang, L.4
Hou, T.5
-
24
-
-
80053552409
-
Predicting P-glycoprotein-mediated drug transport based on support vector machine and three-dimensional crystal structure of P-glycoprotein
-
Bikadi, Z.; Hazai, I.; Malik, D.; Jemnitz, K.; Veres, Z.; Hari, P.; Ni, Z.; Loo, T.W.; Clarke, D.M.; Hazai, E.; Mao, Q. Predicting P-glycoprotein-mediated drug transport based on support vector machine and three-dimensional crystal structure of P-glycoprotein. PLoS ONE, 2011, 6(10), e25815.
-
(2011)
PLoS ONE
, vol.6
, Issue.10
-
-
Bikadi, Z.1
Hazai, I.2
Malik, D.3
Jemnitz, K.4
Veres, Z.5
Hari, P.6
Ni, Z.7
Loo, T.W.8
Clarke, D.M.9
Hazai, E.10
Mao, Q.11
-
25
-
-
84859903256
-
Models to predict unbound intracellular drug concentrations in the presence of transporters
-
Korzekwa, K.R.; Nagar, S.; Tucker, J.; Weiskircher, E.A.; Bhoopa-thy, S.; Hidalgo, I.J. Models to predict unbound intracellular drug concentrations in the presence of transporters. Drug Metab Dispos, 2012, 40(5), 865-876.
-
(2012)
Drug Metab Dispos
, vol.40
, Issue.5
, pp. 865-876
-
-
Korzekwa, K.R.1
Nagar, S.2
Tucker, J.3
Weiskircher, E.A.4
Bhoopa-Thy, S.5
Hidalgo, I.J.6
-
26
-
-
70350054854
-
Structure-brain exposure relationships in rat and human using a novel data set of unbound drug concentrations in brain interstitial and cerebrospi-nal fluids
-
Fridén, M.; Winiwarter, S.; Jerndal, G.; Bengtsson, O.; Wan, H.; Bredberg, U.; Hammarlund-Udenaes, M.; Antonsson M. Structure-brain exposure relationships in rat and human using a novel data set of unbound drug concentrations in brain interstitial and cerebrospi-nal fluids. J Med Chem, 2009, 52(20), 6233-6243.
-
(2009)
J Med Chem
, vol.52
, Issue.20
, pp. 6233-6243
-
-
Fridén, M.1
Winiwarter, S.2
Jerndal, G.3
Bengtsson, O.4
Wan, H.5
Bredberg, U.6
Hammarlund-Udenaes, M.7
Antonsson, M.8
-
27
-
-
19944425121
-
The impact of P-glycoprotein on the disposition of drugs targeted for indications of the central nervous system: Evaluation using the MDR1A/1B knockout mouse model
-
Doran, A.; Obach, R.S.; Smith, B.J.; Hosea, N.A.; Becker, S.; Callegari, E.; Chen, C.; Chen, X.; Choo, E.; Cianfrogna, J.; Cox, L.M.; Gibbs, J.P.; Gibbs, M.A.; Hatch, H.; Hop, C. E. C. A.; Kas-man, I.N.; Laperle, J.; Liu, J.; Liu, X.; Logman, M.; Maclin, D.; Nedza, F. M.; Nelson, F.; Olson, E.; Rahematpura, S.; Raunig, D.; Rogers, S.; Schmidt, K.; Spracklin, D.K.; Szewc, M.; Troutman, M.; Tseng, E.; Tu, M.; Van Deusen, J.W.; Venkatakrishnan, K.; Walens, G.; Wang, E.Q.; Wong, D.; Yasgar, A.S.; Zhang, C. The impact of P-glycoprotein on the disposition of drugs targeted for indications of the central nervous system: evaluation using the MDR1A/1B knockout mouse model. Drug Metab Dispos, 2005, 33(1), 165-174.
-
(2005)
Drug Metab Dispos
, vol.33
, Issue.1
, pp. 165-174
-
-
Doran, A.1
Obach, R.S.2
Smith, B.J.3
Hosea, N.A.4
Becker, S.5
Callegari, E.6
Chen, C.7
Chen, X.8
Choo, E.9
Cianfrogna, J.10
Cox, L.M.11
Gibbs, J.P.12
Gibbs, M.A.13
Hatch, H.14
Hop, C.E.C.A.15
Kas-Man, I.N.16
Laperle, J.17
Liu, J.18
Liu, X.19
Logman, M.20
Maclin, D.21
Nedza, F.M.22
Nelson, F.23
Olson, E.24
Rahematpura, S.25
Raunig, D.26
Rogers, S.27
Schmidt, K.28
Spracklin, D.K.29
Szewc, M.30
Troutman, M.31
Tseng, E.32
Tu, M.33
van Deusen, J.W.34
Venkatakrishnan, K.35
Walens, G.36
Wang, E.Q.37
Wong, D.38
Yasgar, A.S.39
Zhang, C.40
more..
-
28
-
-
0030610838
-
Quantitative brain microdialysis study on the mechanism of quinolones distribution in the central nervous system
-
Ooie, T.; Terasaki, T.; Suzuki, H.; Sugiyama, Y. Quantitative brain microdialysis study on the mechanism of quinolones distribution in the central nervous system. Drug Metab Dispos, 1997, 25(7), 784-789.
-
(1997)
Drug Metab Dispos
, vol.25
, Issue.7
, pp. 784-789
-
-
Ooie, T.1
Terasaki, T.2
Suzuki, H.3
Sugiyama, Y.4
-
29
-
-
33644756715
-
Improving the in vitro prediction of in vivo central nervous system penetration: Integrating permeability, P-glycoprotein efflux, and free fractions in blood and brain
-
Summerfield, S.G.; Stevens, A.J.; Cutler, L.; Osuna M.C.; Hammond, B.; Tang, S.P.; Hersey, A.; Spalding, D.J.; Jeffrey, P.J. Improving the in vitro prediction of in vivo central nervous system penetration: integrating permeability, P-glycoprotein efflux, and free fractions in blood and brain. Pharmacol Exp Ther, 2006, 316(3), 1282-1290.
-
(2006)
Pharmacol Exp Ther
, vol.316
, Issue.3
, pp. 1282-1290
-
-
Summerfield, S.G.1
Stevens, A.J.2
Cutler, L.3
Osuna, M.C.4
Hammond, B.5
Tang, S.P.6
Hersey, A.7
Spalding, D.J.8
Jeffrey, P.J.9
-
30
-
-
21144451475
-
Use of a physiologically based pharmacokinetic model to study the time to reach brain equilibrium: An experimental analysis of the role of blood-brain barrier permeability, plasma protein binding, and brain tissue binding
-
Liu, X.; Smith, B.J.; Chen, C.; Callegari, E.; Becker, S.L.; Chen, X.; Cianfrogna, J.; Doran, A.C.; Doran, S.D.; Gibbs, J.P.; Hosea, N.; Liu, J.; Nelson, F.R.; Szewc, M.A.; Van Deusen, J. Use of a physiologically based pharmacokinetic model to study the time to reach brain equilibrium: an experimental analysis of the role of blood-brain barrier permeability, plasma protein binding, and brain tissue binding. J Pharmacol Exp Ther, 2005, 313(3), 1254-1262.
-
(2005)
J Pharmacol Exp Ther
, vol.313
, Issue.3
, pp. 1254-1262
-
-
Liu, X.1
Smith, B.J.2
Chen, C.3
Callegari, E.4
Becker, S.L.5
Chen, X.6
Cianfrogna, J.7
Doran, A.C.8
Doran, S.D.9
Gibbs, J.P.10
Hosea, N.11
Liu, J.12
Nelson, F.R.13
Szewc, M.A.14
van Deusen, J.15
-
31
-
-
67849104638
-
PubChem: A public information system for analyzing bioactivities of small molecules
-
Wang, Y.; Xiao, J.; Suzek, T.O.; Zhang, J.; Wang, J.; Bryant, S.H. PubChem: a public information system for analyzing bioactivities of small molecules. Nucleic Acids Res, 2009, 37, W623-633.
-
(2009)
Nucleic Acids Res
, vol.37
, pp. 623-633
-
-
Wang, Y.1
Xiao, J.2
Suzek, T.O.3
Zhang, J.4
Wang, J.5
Bryant, S.H.6
-
32
-
-
84878792252
-
-
Maestro, version 9.1, Schrodinger, LLC, New York, NY, 2010
-
Maestro, version 9.1, Schrodinger, LLC, New York, NY, 2010.
-
-
-
-
33
-
-
84878777994
-
-
LigPrep, version 2.4, Schrodinger, LLC, New York, NY, 2010
-
LigPrep, version 2.4, Schrodinger, LLC, New York, NY, 2010.
-
-
-
-
34
-
-
84878790177
-
-
QikProp, version 3.3, Schrodinger, LLC, New York, NY, 2010
-
QikProp, version 3.3, Schrodinger, LLC, New York, NY, 2010.
-
-
-
-
35
-
-
84878774162
-
-
Epik, version 2.1, Schrodinger, LLC, New York, NY, 2010
-
Epik, version 2.1, Schrodinger, LLC, New York, NY, 2010.
-
-
-
-
36
-
-
0028158735
-
A method to determine the ability of drugs to diffuse through the blood-brain barrier
-
Seelig, A.; Gottschlich, R.; Devant, R.M. A method to determine the ability of drugs to diffuse through the blood-brain barrier. Proc. Natl. Acad. Sci. U.S.A., 1994, 91(1), 68-72.
-
(1994)
Proc. Natl. Acad. Sci. U.S.A
, vol.91
, Issue.1
, pp. 68-72
-
-
Seelig, A.1
Gottschlich, R.2
Devant, R.M.3
-
37
-
-
0003444170
-
-
Man, I. C. O. R. P. T. G. O. R., Pergamon Press: Oxford; New York
-
Man, I. C. O. R. P. T. G. O. R. Report of the Task Group on Reference Man; Pergamon Press: Oxford; New York, 1975.
-
(1975)
Report of the Task Group On Reference Man
-
-
-
38
-
-
0030305457
-
A language for data analysis and graphics
-
Ihaka, R.; Gentleman, R. R: A language for data analysis and graphics. J Comput Graph Stat, 1996, 5, 299-314.
-
(1996)
J Comput Graph Stat
, vol.5
, pp. 299-314
-
-
Ihaka, R.1
Gentleman, R.R.2
-
39
-
-
42449100856
-
Progress in brain penetration evaluation in drug discovery and development
-
Liu, X.; Chen, C.; Smith, B.J. Progress in brain penetration evaluation in drug discovery and development. J Pharmacol Exp Ther, 2008, 325(2), 349-356.
-
(2008)
J Pharmacol Exp Ther
, vol.325
, Issue.2
, pp. 349-356
-
-
Liu, X.1
Chen, C.2
Smith, B.J.3
-
40
-
-
84862876883
-
Testing physical models of passive membrane permeation
-
Leung, S.S.F.; Mijalkovic, J.; Borrelli, K.; Jacobson, M.P. Testing physical models of passive membrane permeation. J Chem Inf Model, 2012, 52(6), 1621-1636.
-
(2012)
J Chem Inf Model
, vol.52
, Issue.6
, pp. 1621-1636
-
-
Leung, S.S.F.1
Mijalkovic, J.2
Borrelli, K.3
Jacobson, M.P.4
-
41
-
-
33846215616
-
A primer on the mechanics of P-glycoprotein the multidrug transporter
-
Hennessy, H.; Spiers, J.P. A primer on the mechanics of P-glycoprotein the multidrug transporter. Pharmacol Res, 2007, 55(1), 1-15.
-
(2007)
Pharmacol Res
, vol.55
, Issue.1
, pp. 1-15
-
-
Hennessy, H.1
Spiers, J.P.2
|