-
1
-
-
0030886937
-
Managing the drug discovery/development interface
-
"Managing the drug discovery/development interface": T. Kennedy, Drug Discovery Today 1997, 2, 436-444.
-
(1997)
Drug Discovery Today
, vol.2
, pp. 436-444
-
-
Kennedy, T.1
-
2
-
-
0036589825
-
Progress in computational methods for the prediction of ADMET properties
-
"Progress in computational methods for the prediction of ADMET properties": D. E. Clark, P. D. Grootenhuis, Curr. Opin. Drug Discovery Dev. 2002, 5, 382-390.
-
(2002)
Curr. Opin. Drug Discovery Dev.
, vol.5
, pp. 382-390
-
-
Clark, D.E.1
Grootenhuis, P.D.2
-
3
-
-
0038350683
-
Computational approaches to the understanding of ADMET properties and problems
-
"Computational approaches to the understanding of ADMET properties and problems": S. Modi, Drug Discovery Today 2003, 8, 621-623.
-
(2003)
Drug Discovery Today
, vol.8
, pp. 621-623
-
-
Modi, S.1
-
4
-
-
0037364162
-
ADMET in silico modelling: Towards prediction paradise?
-
"ADMET in silico modelling: towards prediction paradise?": H. van de Waterbeemd, E. Gifford, Nat. Rev. Drug Discovery 2003, 2, 192-204.
-
(2003)
Nat. Rev. Drug Discovery
, vol.2
, pp. 192-204
-
-
Van De Waterbeemd, H.1
Gifford, E.2
-
5
-
-
0025804183
-
Correlation between oral drug absorption in humans and apparent drug permeability coefficients in human intestinal epithelial (Caco-2) cells
-
"Correlation between oral drug absorption in humans and apparent drug permeability coefficients in human intestinal epithelial (Caco-2) cells": P. Artursson, J. Karlsson, Biochem. Biophys. Res. Commun. 1991, 175, 880-885.
-
(1991)
Biochem. Biophys. Res. Commun.
, vol.175
, pp. 880-885
-
-
Artursson, P.1
Karlsson, J.2
-
6
-
-
0031413702
-
Intestinal drug absorption and metabolism in cell cultures: Caco-2 and beyond
-
"Intestinal drug absorption and metabolism in cell cultures: Caco-2 and beyond": P. Artursson, R. T. Borchardt, Pharm. Res. 1997, 14, 1655-1658.
-
(1997)
Pharm. Res.
, vol.14
, pp. 1655-1658
-
-
Artursson, P.1
Borchardt, R.T.2
-
7
-
-
0031024171
-
Experimental and computational approaches to estimate solubility and permeability in drug discovery and development settings
-
"Experimental and computational approaches to estimate solubility and permeability in drug discovery and development settings": C. A. Lipinski, F. Lombardo, B. W. Dominy, P. J. Feeny, Adv. Drug Delivery Rev. 1997, 23, 3-25.
-
(1997)
Adv. Drug Delivery Rev.
, vol.23
, pp. 3-25
-
-
Lipinski, C.A.1
Lombardo, F.2
Dominy, B.W.3
Feeny, P.J.4
-
8
-
-
4344645978
-
Can the pharmaceutical industry reduce attrition rates?
-
"Can the pharmaceutical industry reduce attrition rates?": I. Kola, J. Landis, Nat. Rev. Drug Discovery 2004, 3, 711-716.
-
(2004)
Nat. Rev. Drug Discovery
, vol.3
, pp. 711-716
-
-
Kola, I.1
Landis, J.2
-
9
-
-
0034461768
-
Drug-like properties and the causes of poor solubility and poor permeability
-
"Drug-like properties and the causes of poor solubility and poor permeability": C. A. Lipinski, J. Pharmacol. Toxicol. Methods 2000, 44, 235-249.
-
(2000)
J. Pharmacol. Toxicol. Methods
, vol.44
, pp. 235-249
-
-
Lipinski, C.A.1
-
10
-
-
0041698448
-
Molecular descriptors influencing melting point and their role in classification of solid drugs
-
"Molecular descriptors influencing melting point and their role in classification of solid drugs": C. A. S. Bergström, U. Norinder, K. Luthman, P. Artursson, J. Chem. Inf. Comput. Sci. 2003, 43, 1177-1185.
-
(2003)
J. Chem. Inf. Comput. Sci.
, vol.43
, pp. 1177-1185
-
-
Bergström, C.A.S.1
Norinder, U.2
Luthman, K.3
Artursson, P.4
-
11
-
-
0023521841
-
Contribution of solvent drag through intercellular junctions to absorption of nutrients by the small intestine of the rat
-
"Contribution of solvent drag through intercellular junctions to absorption of nutrients by the small intestine of the rat": J. R. Pappenheimer, K. Z. Reiss, J. Membr. Biol. 1987, 100, 123-136.
-
(1987)
J. Membr. Biol.
, vol.100
, pp. 123-136
-
-
Pappenheimer, J.R.1
Reiss, K.Z.2
-
12
-
-
0037424632
-
Quantitative structure-activity relationships (QSARs) in toxicology: A historical perspective
-
"Quantitative structure-activity relationships (QSARs) in toxicology: a historical perspective": T. W. Schultz, M. T. D. Cronin, J. D. Walker, A. O. Aptula, J. Mol. Struct. 2003, 622, 1-22.
-
(2003)
J. Mol. Struct.
, vol.622
, pp. 1-22
-
-
Schultz, T.W.1
Cronin, M.T.D.2
Walker, J.D.3
Aptula, A.O.4
-
13
-
-
0032568397
-
Physicochemical high-throughput screening: Parallel artificial membrane permeation assay in the description of passive absorption processes
-
"Physicochemical high-throughput screening: parallel artificial membrane permeation assay in the description of passive absorption processes": M. Kansy, F. Senner, K. Gubernator, J. Med. Chem. 1998, 41, 1007-1010.
-
(1998)
J. Med. Chem.
, vol.41
, pp. 1007-1010
-
-
Kansy, M.1
Senner, F.2
Gubernator, K.3
-
15
-
-
33947487639
-
The rate of solution of solid substances in their own solutions
-
"The rate of solution of solid substances in their own solutions": A. A. Noyes, W. R. Whitney, J. Am. Chem. Soc. 1897, 19, 930-934.
-
(1897)
J. Am. Chem. Soc.
, vol.19
, pp. 930-934
-
-
Noyes, A.A.1
Whitney, W.R.2
-
16
-
-
0001158366
-
The calculation of the hydrogen number of the blood from the free and bound carbon dioxide of the same and the binding of oxygen by the blood as a function of the hydrogen number
-
"The calculation of the hydrogen number of the blood from the free and bound carbon dioxide of the same and the binding of oxygen by the blood as a function of the hydrogen number": K. A. Hasselbalch, Biochem. Z. 1916, 78, 112-144.
-
(1916)
Biochem. Z.
, vol.78
, pp. 112-144
-
-
Hasselbalch, K.A.1
-
17
-
-
0029055473
-
Comparison of the gastrointestinal anatomy, physiology, and biochemistry of humans and commonly used laboratory animals
-
"Comparison of the gastrointestinal anatomy, physiology, and biochemistry of humans and commonly used laboratory animals": T. T. Kararli, Biopharm. Drug Dispos. 1995, 16, 351-380.
-
(1995)
Biopharm. Drug Dispos.
, vol.16
, pp. 351-380
-
-
Kararli, T.T.1
-
18
-
-
0019992394
-
Common ion equilibriums of hydrochloride salts and
-
"Common ion equilibriums of hydrochloride salts and the Setschenow equation": J. B. Bogardus, J. Pharm. Sci. 1982, 71, 588-590.
-
(1982)
J. Pharm. Sci.
, vol.71
, pp. 588-590
-
-
Equation, T.S.1
Bogardus, J.B.2
-
19
-
-
0034028222
-
Aqueous solubility of diclofenac diethylamine in the presence of pharmaceutical additives: A comparative study with diclofenac sodium
-
"Aqueous solubility of diclofenac diethylamine in the presence of pharmaceutical additives: a comparative study with diclofenac sodium": E. Khalil, S. Najjar, A. Sallam, Drug Dev. Ind. Pharm. 2000, 26, 375-381.
-
(2000)
Drug Dev. Ind. Pharm.
, vol.26
, pp. 375-381
-
-
Khalil, E.1
Najjar, S.2
Sallam, A.3
-
20
-
-
0021755248
-
Mechanism of protein salting in and salting out by divalent cation salts: Balance between hydration and salt binding
-
"Mechanism of protein salting in and salting out by divalent cation salts: balance between hydration and salt binding": T. Arakawa, S. N. Timasheff, Biochemistry 1984, 23, 5912-5923.
-
(1984)
Biochemistry
, vol.23
, pp. 5912-5923
-
-
Arakawa, T.1
Timasheff, S.N.2
-
21
-
-
0030614844
-
Physicochemical and physiological mechanisms for the effects of food on drug absorption: The role of lipids and pH
-
"Physicochemical and physiological mechanisms for the effects of food on drug absorption: the role of lipids and pH": W. N. Charman, C. J. Porter, S. Mithani, J. B. Dressman, J. Pharm. Sci. 1997, 86, 269-282.
-
(1997)
J. Pharm. Sci.
, vol.86
, pp. 269-282
-
-
Charman, W.N.1
Porter, C.J.2
Mithani, S.3
Dressman, J.B.4
-
22
-
-
0024593744
-
Characterization of the human colon carcinoma cell line (Caco-2) as a model system for intestinal epithelial permeability
-
"Characterization of the human colon carcinoma cell line (Caco-2) as a model system for intestinal epithelial permeability": I. J. Hidalgo, T. J. Raub, R. T. Borchardt, Gastroenterology 1989, 96, 736-749.
-
(1989)
Gastroenterology
, vol.96
, pp. 736-749
-
-
Hidalgo, I.J.1
Raub, T.J.2
Borchardt, R.T.3
-
23
-
-
0025311288
-
Epithelial transport of drugs in cell culture. I: A model for studying the passive diffusion of drugs over intestinal absorptive (Caco-2) cells
-
"Epithelial transport of drugs in cell culture. I: A model for studying the passive diffusion of drugs over intestinal absorptive (Caco-2) cells": P. Artursson, J. Pharm. Sci. 1990, 79, 476-482.
-
(1990)
J. Pharm. Sci.
, vol.79
, pp. 476-482
-
-
Artursson, P.1
-
24
-
-
0032949615
-
MDCK (Madin-Darby canine kidney) cells: A tool for membrane permeability screening
-
"MDCK (Madin-Darby canine kidney) cells: A tool for membrane permeability screening": J. D. Irvine, L. Takahashi, K. Lockhart, J. Cheong, J. W. Tolan, H. E. Selick, J. R. Grove, J. Pharm. Sci. 1999, 88, 28-33.
-
(1999)
J. Pharm. Sci.
, vol.88
, pp. 28-33
-
-
Irvine, J.D.1
Takahashi, L.2
Lockhart, K.3
Cheong, J.4
Tolan, J.W.5
Selick, H.E.6
Grove, J.R.7
-
25
-
-
0032773855
-
A conditionally immortalized epithelial cell line for studies of intestinal drug transport
-
"A conditionally immortalized epithelial cell line for studies of intestinal drug transport": S. Tavelin, V. Milovic, G. Ocklind, S. Olsson, P. Artursson, J. Phormacol. Exp. Ther. 1999, 290, 1212-1221.
-
(1999)
J. Phormacol. Exp. Ther.
, vol.290
, pp. 1212-1221
-
-
Tavelin, S.1
Milovic, V.2
Ocklind, G.3
Olsson, S.4
Artursson, P.5
-
26
-
-
0026795241
-
Regional jejunal perfusion, a new in vivo approach to study oral drug absorption in man
-
"Regional jejunal perfusion, a new in vivo approach to study oral drug absorption in man": H. Lennernäs, Ö. Ahrenstedt, R. Hällgren, L. Knutson, M. Ryde, L. Paalzow, Pharm. Res. 1992, 9, 1243-1251.
-
(1992)
Pharm. Res.
, vol.9
, pp. 1243-1251
-
-
Lennernäs, H.1
Ahrenstedt, Ö.2
Hällgren, R.3
Knutson, L.4
Ryde, M.5
Paalzow, L.6
-
27
-
-
0034992583
-
Evaluation of human intestinal absorption data and subsequent derivation of a quantitative structure-activity relationship (QSAR) with the Abraham descriptors
-
"Evaluation of human intestinal absorption data and subsequent derivation of a quantitative structure-activity relationship (QSAR) with the Abraham descriptors": Y. H. Zhao, J. Le, M. H. Abraham, A. Mersey, P. J. Eddershaw, C. N. Luscombe, D. Boutina, G. Beck, B. Sherborne, I. Cooper, J. A. Platts, J. Pharm. Sci. 2001, 90, 749-784.
-
(2001)
J. Pharm. Sci.
, vol.90
, pp. 749-784
-
-
Zhao, Y.H.1
Le, J.2
Abraham, M.H.3
Mersey, A.4
Eddershaw, P.J.5
Luscombe, C.N.6
Boutina, D.7
Beck, G.8
Sherborne, B.9
Cooper, I.10
Platts, J.A.11
-
28
-
-
0036891365
-
ADME evaluation: 2. A computer model for the prediction of intestinal absorption in humans
-
"ADME evaluation: 2. A computer model for the prediction of intestinal absorption in humans": G. Klopman, L. R. Stefan, R. D. Saiakhov, Eur. J. Pharm. Sci. 2002, 17, 253-263.
-
(2002)
Eur. J. Pharm. Sci.
, vol.17
, pp. 253-263
-
-
Klopman, G.1
Stefan, L.R.2
Saiakhov, R.D.3
-
29
-
-
0037208305
-
Using general regression and probabilistic neural networks to predict human intestinal absorption with topological descriptors derived from two-dimensional chemical structures
-
"Using general regression and probabilistic neural networks to predict human intestinal absorption with topological descriptors derived from two-dimensional chemical structures": T. Niwa, J. Chem. Inf. Comput. Sci. 2003, 43, 113-119.
-
(2003)
J. Chem. Inf. Comput. Sci.
, vol.43
, pp. 113-119
-
-
Niwa, T.1
-
30
-
-
6344252814
-
A topological sub-structural approach for predicting human intestinal absorption of drugs
-
"A topological sub-structural approach for predicting human intestinal absorption of drugs": M. A. Perez, M. B. Sanz, L. R. Torres, R. G. Avalos, M. P. Gonzalez, H. G. Diaz, Eur. J. Med Chem. 2004, 39, 905-916.
-
(2004)
Eur. J. Med Chem.
, vol.39
, pp. 905-916
-
-
Perez, M.A.1
Sanz, M.B.2
Torres, L.R.3
Avalos, R.G.4
Gonzalez, M.P.5
Diaz, H.G.6
-
31
-
-
0001645890
-
Estimation of aqueous solubility for a diverse set of organic com-pounds based on molecular topology
-
"Estimation of aqueous solubility for a diverse set of organic com-pounds based on molecular topology": J. Huuskonen, J. Chem. Inf. Comput. Sci. 2000, 40, 773-777.
-
(2000)
J. Chem. Inf. Comput. Sci.
, vol.40
, pp. 773-777
-
-
Huuskonen, J.1
-
32
-
-
0037204544
-
Prediction of drug solubility from structure
-
"Prediction of drug solubility from structure": W. L. Jorgensen, E. M. Duffy, Adv. Drug Delivery Rev. 2002, 54, 355-366.
-
(2002)
Adv. Drug Delivery Rev.
, vol.54
, pp. 355-366
-
-
Jorgensen, W.L.1
Duffy, E.M.2
-
33
-
-
0344950280
-
A consensus neural network-based technique for discriminating soluble and poorly soluble compounds
-
"A consensus neural network-based technique for discriminating soluble and poorly soluble compounds": D.T. Manallack, B. G. Tehan, E. Gancia, B. D. Hudson, M. G. Ford, D. J. Livingstone, D. C. Whitley, W. R. Pitt, J. Chem. Inf. Comput. Sci. 2003, 43, 674-679.
-
(2003)
J. Chem. Inf. Comput. Sci.
, vol.43
, pp. 674-679
-
-
Manallack, D.T.1
Tehan, B.G.2
Gancia, E.3
Hudson, B.D.4
Ford, M.G.5
Livingstone, D.J.6
Whitley, D.C.7
Pitt, W.R.8
-
34
-
-
33749023404
-
-
RDS, and ensemble modeling, unpublished results
-
"Prediction of aqueous solubility using rule-based systems": U. Norinder, P. Lidén, H. Boström, (RDS, www.compumine.com) and ensemble modeling, unpublished results.
-
Prediction of Aqueous Solubility Using Rule-Based Systems
-
-
Norinder, U.1
Lidén, P.2
Boström, H.3
-
35
-
-
33751158845
-
Simulation of water transport through a lipid membrane
-
"Simulation of water transport through a lipid membrane": S. J. Marrink, H. J. C. Berendsen, J. Phys. Chem. 1994, 98, 4155-4168.
-
(1994)
J. Phys. Chem.
, vol.98
, pp. 4155-4168
-
-
Marrink, S.J.1
Berendsen, H.J.C.2
-
36
-
-
0026513211
-
The influence of peptide structure on transport across Caco-2 cells. II. Peptide bond modification which results in improved permeability
-
"The influence of peptide structure on transport across Caco-2 cells. II. Peptide bond modification which results in improved permeability": R. A. Conradi, A. R. Hilgers, N. F. Ho, P. S. Burton, Pharm. Res. 1992, 9, 435-439.
-
(1992)
Pharm. Res.
, vol.9
, pp. 435-439
-
-
Conradi, R.A.1
Hilgers, A.R.2
Ho, N.F.3
Burton, P.S.4
-
37
-
-
0030914681
-
Polar molecular surface properties predict the intestinal absorption of drugs in humans
-
"Polar molecular surface properties predict the intestinal absorption of drugs in humans": K. Palm, P. Stenberg, K. Luthman, P. Artursson, Pharm. Res. 1997, 14, 568-571.
-
(1997)
Pharm. Res.
, vol.14
, pp. 568-571
-
-
Palm, K.1
Stenberg, P.2
Luthman, K.3
Artursson, P.4
-
38
-
-
0031872134
-
Predicting drug absorption from molecular surface properties based on molecular dynamics simulations
-
"Predicting drug absorption from molecular surface properties based on molecular dynamics simulations": L. Hjorth Krarup, I. Thoger Christensen, L. Hovgaard, S. Frokjaer, Pharm. Res. 1998, 15, 972-978.
-
(1998)
Pharm. Res.
, vol.15
, pp. 972-978
-
-
Hjorth Krarup, L.1
Thoger Christensen, I.2
Hovgaard, L.3
Frokjaer, S.4
-
39
-
-
0032585545
-
Evaluation of dynamic polar molecular surface area as predictor of drug absorption: Comparison with other computational and experimental predictors
-
"Evaluation of dynamic polar molecular surface area as predictor of drug absorption: Comparison with other computational and experimental predictors": K. Palm, K. Luthman, A. L. Ungell, G. Strandlund, F. Beigi, P. Lundahl, P. Artursson, J. Med. Chem. 1998, 41, 5382-5392.
-
(1998)
J. Med. Chem.
, vol.41
, pp. 5382-5392
-
-
Palm, K.1
Luthman, K.2
Ungell, A.L.3
Strandlund, G.4
Beigi, F.5
Lundahl, P.6
Artursson, P.7
-
40
-
-
0032189375
-
Estimation of permeability by passive diffusion through Caco-2 cell monolayers using the drugs' lipophilicity and molecular weight
-
"Estimation of permeability by passive diffusion through Caco-2 cell monolayers using the drugs' lipophilicity and molecular weight": G. Camenisch, J. Alsenz, H. van de Waterbeemd, G. Folkers, Eur. J. Pharm. Sci. 1998, 6, 313-319.
-
(1998)
Eur. J. Pharm. Sci.
, vol.6
, pp. 313-319
-
-
Camenisch, G.1
Alsenz, J.2
Van De Waterbeemd, H.3
Folkers, G.4
-
41
-
-
0033014577
-
Prediction of membrane permeability to peptides from calculated dynamic molecular surface properties
-
"Prediction of membrane permeability to peptides from calculated dynamic molecular surface properties": P. Stenberg, K. Luthman, P. Artursson, Pharm. Res. 1999, 16, 205-212.
-
(1999)
Pharm. Res.
, vol.16
, pp. 205-212
-
-
Stenberg, P.1
Luthman, K.2
Artursson, P.3
-
42
-
-
0035821601
-
Experimental and computational screening models for the prediction of intestinal drug absorption
-
"Experimental and computational screening models for the prediction of intestinal drug absorption": P. Stenberg, U. Norinder, K. Luthman, P. Artursson, J. Med. Chem. 2001, 44, 1927-1937.
-
(2001)
J. Med. Chem.
, vol.44
, pp. 1927-1937
-
-
Stenberg, P.1
Norinder, U.2
Luthman, K.3
Artursson, P.4
-
43
-
-
0037030653
-
Molecular properties that influence the oral bioavailability of drug candidates
-
"Molecular properties that influence the oral bioavailability of drug candidates": D. F. Veber, S. R. Johnson, H. Y. Cheng, B. R. Smith, K. W. Ward, K. D. Kopple, J. Med. Chem. 2002, 45, 2615-2623.
-
(2002)
J. Med. Chem.
, vol.45
, pp. 2615-2623
-
-
Veber, D.F.1
Johnson, S.R.2
Cheng, H.Y.3
Smith, B.R.4
Ward, K.W.5
Kopple, K.D.6
-
44
-
-
0023144509
-
Solubility properties in biological media 9: Prediction of solubility and partition of organic nonelectrolytes in blood and tissues from solvatochromic parameters
-
"Solubility properties in biological media 9: prediction of solubility and partition of organic nonelectrolytes in blood and tissues from solvatochromic parameters": M. J. Kamlet, R. M. Doherty, V. Fiserova-Bergerova, P. W. Carr, M. H. Abraham, R. W. Taft, J. Pharm. Sci. 1987, 76, 14-17.
-
(1987)
J. Pharm. Sci.
, vol.76
, pp. 14-17
-
-
Kamlet, M.J.1
Doherty, R.M.2
Fiserova-Bergerova, V.3
Carr, P.W.4
Abraham, M.H.5
Taft, R.W.6
-
45
-
-
0031464488
-
Molecular factors influencing drug transfer across the blood-brain barrier
-
"Molecular factors influencing drug transfer across the blood-brain barrier": J. A. Gratton, M. H. Abraham, M. W. Bradbury, H. S. Chadha, J. Pharm. Pharmacol. 1997, 49, 1211-1216.
-
(1997)
J. Pharm. Pharmacol.
, vol.49
, pp. 1211-1216
-
-
Gratton, J.A.1
Abraham, M.H.2
Bradbury, M.W.3
Chadha, H.S.4
-
46
-
-
0037046876
-
On the mechanism of human intestinal absorption
-
"On the mechanism of human intestinal absorption": M. H. Abraham, Y. H. Zhao, J. Le, A. Hersey, C. N. Luscombe, D. P. Reynolds, G. Beck, B. Sherborne, I. Cooper, Eur. J. Med. Chem. 2002, 37, 595-605.
-
(2002)
Eur. J. Med. Chem.
, vol.37
, pp. 595-605
-
-
Abraham, M.H.1
Zhao, Y.H.2
Le, J.3
Hersey, A.4
Luscombe, C.N.5
Reynolds, D.P.6
Beck, G.7
Sherborne, B.8
Cooper, I.9
-
47
-
-
0036589082
-
SLIPPER-2001-Software for predicting molecular properties on the basis of physicochemical descriptors and structural similarity
-
"SLIPPER-2001-Software for predicting molecular properties on the basis of physicochemical descriptors and structural similarity": O. A. Raevsky, S. V. Trepalin, H. P. Trepalina, V. A. Gerasimenko, O. E. Raevskaja, J. Chem. Inf. Comput. Sci. 2002, 42, 540-549.
-
(2002)
J. Chem. Inf. Comput. Sci.
, vol.42
, pp. 540-549
-
-
Raevsky, O.A.1
Trepalin, S.V.2
Trepalina, H.P.3
Gerasimenko, V.A.4
Raevskaja, O.E.5
-
48
-
-
0031404654
-
Theoretical calculation and prediction of Caco-2 cell permeability using MolSurf parameterization and PLS statistics
-
"Theoretical calculation and prediction of Caco-2 cell permeability using MolSurf parameterization and PLS statistics": U. Norinder, T. Österberg, P. Artursson, Pharm. Res. 1997, 14, 1786-1791.
-
(1997)
Pharm. Res.
, vol.14
, pp. 1786-1791
-
-
Norinder, U.1
Österberg, T.2
Artursson, P.3
-
49
-
-
0032979004
-
Theoretical calculation and prediction of intestinal absorption of drugs in humans using MolSurf parameterization and PLS statistics
-
"Theoretical calculation and prediction of intestinal absorption of drugs in humans using MolSurf parameterization and PLS statistics": U. Norinder, T. Österberg, P. Artursson, Eur. J. Pharm. Sci. 1999, 8, 49-56.
-
(1999)
Eur. J. Pharm. Sci.
, vol.8
, pp. 49-56
-
-
Norinder, U.1
Österberg, T.2
Artursson, P.3
-
50
-
-
0032112107
-
Prediction of human intestinal absorption of drug compounds from molecular structure
-
"Prediction of human intestinal absorption of drug compounds from molecular structure": M. D. Wessel, P. C. Jurs, J. W. Tolan, S. M. Muskal, J. Chem. Inf. Comput. Sci. 1998, 38, 726-735.
-
(1998)
J. Chem. Inf. Comput. Sci.
, vol.38
, pp. 726-735
-
-
Wessel, M.D.1
Jurs, P.C.2
Tolan, J.W.3
Muskal, S.M.4
-
51
-
-
0028948839
-
A theoretical basis for a biopharmaceutic drug classification: The correlation of in vitro drug product dissolution and in vivo bioavailability
-
"A theoretical basis for a biopharmaceutic drug classification: the correlation of in vitro drug product dissolution and in vivo bioavailability": G. L. Amidon, H. Lennernäs, V. P. Shah, J. R. Crison, J. Pharm. Res. 1995, 12, 413-420.
-
(1995)
J. Pharm. Res.
, vol.12
, pp. 413-420
-
-
Amidon, G.L.1
Lennernäs, H.2
Shah, V.P.3
Crison, J.R.4
-
52
-
-
0029836840
-
HT29-MTX/Caco-2 co-cultures as an in vitro model for the intestinal epithelium: In vitro-in vivo correlation with permeability data from rats and humans
-
"HT29-MTX/Caco-2 co-cultures as an in vitro model for the intestinal epithelium: in vitro-in vivo correlation with permeability data from rats and humans": E. Walter, S. Janich, B. J. Roessler, J. M. Hilfinger, G. L. J. Amidon, Pharm. Sci. 1996, 85, 1070-1076.
-
(1996)
Pharm. Sci.
, vol.85
, pp. 1070-1076
-
-
Walter, E.1
Janich, S.2
Roessler, B.J.3
Hilfinger, J.M.4
Amidon, G.L.J.5
-
53
-
-
0032480901
-
Correlation of human jejunal permeability (in vivo) of drugs with experimentally and theoretically derived parameters. A multivariate data analysis approach
-
"Correlation of human jejunal permeability (in vivo) of drugs with experimentally and theoretically derived parameters. A multivariate data analysis approach": S. Winiwarter, N. M. Bonham, F. Ax, A. Hallberg, H. Lennernàs, A. Karlén, J. Med. Chem. 1998, 41, 4939-4949.
-
(1998)
J. Med. Chem.
, vol.41
, pp. 4939-4949
-
-
Winiwarter, S.1
Bonham, N.M.2
Ax, F.3
Hallberg, A.4
Lennernàs, H.5
Karlén, A.6
-
54
-
-
3242728351
-
Molecular properties of WHO essential drugs and provisional biopharmaceutical classification
-
"Molecular properties of WHO essential drugs and provisional biopharmaceutical classification": N. A. Kasim, M. Whitehouse, C. Ramachandran, M. Bermejo, H. Lennernäs, A. S. Hussain, H. E. Junginger, S. A. Stavchansky, K. K. Midha, V. P. Shah, G. L. Amidon, Mol. Pharm. 2004, 1, 85-96.
-
(2004)
Mol. Pharm.
, vol.1
, pp. 85-96
-
-
Kasim, N.A.1
Whitehouse, M.2
Ramachandran, C.3
Bermejo, M.4
Lennernäs, H.5
Hussain, A.S.6
Junginger, H.E.7
Stavchansky, S.A.8
Midha, K.K.9
Shah, V.P.10
Amidon, G.L.11
-
55
-
-
0037434541
-
Absorption classification of oral drugs based on molecular surface properties
-
"Absorption classification of oral drugs based on molecular surface properties": C. A. S. Bergström, M. Strafford, L. Lazorova, A. Avdeef, K. Luthman, P. Artursson, J. Med. Chem. 2003, 46, 558-570.
-
(2003)
J. Med. Chem.
, vol.46
, pp. 558-570
-
-
Bergström, C.A.S.1
Strafford, M.2
Lazorova, L.3
Avdeef, A.4
Luthman, K.5
Artursson, P.6
-
56
-
-
0037204541
-
Computer systems for the prediction of toxicity: An update
-
"Computer systems for the prediction of toxicity: An update": N. Green, Adv. Drug Delivery Rev. 2002, 54, 417-431.
-
(2002)
Adv. Drug Delivery Rev.
, vol.54
, pp. 417-431
-
-
Green, N.1
-
57
-
-
0037424630
-
The present status of QSAR in toxicology
-
"The present status of QSAR in toxicology": T. W. Schultz, M. T. D. Cronin, T. I. Netzeva, J. Mol. Struct. 2003, 622, 23-38.
-
(2003)
J. Mol. Struct.
, vol.622
, pp. 23-38
-
-
Schultz, T.W.1
Cronin, M.T.D.2
Netzeva, T.I.3
-
58
-
-
0042355457
-
In silico prediction of drug toxicity
-
"In silico prediction of drug toxicity": J. C. Dearden, J. Comput.-Aided Mol. Des. 2003, 17, 119-127.
-
(2003)
J. Comput.-Aided Mol. Des.
, vol.17
, pp. 119-127
-
-
Dearden, J.C.1
-
59
-
-
0035676242
-
Quantitative structure-activity relationships (QSARs) within substrates of human cytochromes P450 involved in drug metabolism
-
"Quantitative structure-activity relationships (QSARs) within substrates of human cytochromes P450 involved in drug metabolism": D. F. V. Lewis, S. Modi, M. Dickins, Drug Metab. Drug Interact. 2001, 18, 221-242.
-
(2001)
Drug Metab. Drug Interact.
, vol.18
, pp. 221-242
-
-
Lewis, D.F.V.1
Modi, S.2
Dickins, M.3
-
60
-
-
1642357467
-
QSAR of cytochromes P450
-
"QSAR of cytochromes P450": C. Hansch, S. B. Mekapati, A. Karup, R. P. Verma, Drug Metab. Rev. 2004, 36, 105-156.
-
(2004)
Drug Metab. Rev.
, vol.36
, pp. 105-156
-
-
Hansch, C.1
Mekapati, S.B.2
Karup, A.3
Verma, R.P.4
-
61
-
-
18244405359
-
In silico modelling of ADMET - A minireview of work 2000 to 2004
-
"In silico modelling of ADMET-a minireview of work 2000 to 2004": U. Norinder, SAR QSAR Environ. Res. 2005, 76, 1-11.
-
(2005)
SAR QSAR Environ. Res.
, vol.76
, pp. 1-11
-
-
Norinder, U.1
-
62
-
-
0042416598
-
In silico ADME/Tox: Why models fail
-
"In silico ADME/Tox: why models fail": T. R. Stouch, J. R. Kenyon, S. R. Johnson, X.-Q. Chen, A. Doweyko, Y. Li, J. Comput.-Aided Mol. Des. 2003, 17, 83-92.
-
(2003)
J. Comput.-Aided Mol. Des.
, vol.17
, pp. 83-92
-
-
Stouch, T.R.1
Kenyon, J.R.2
Johnson, S.R.3
Chen, X.-Q.4
Doweyko, A.5
Li, Y.6
-
63
-
-
0141890760
-
Predictive toxicology: Benchmarking molecular descriptors and statistical methods
-
"Predictive toxicology: benchmarking molecular descriptors and statistical methods": J. Feng, L. Lurati, H. Ouyang, T. Robinson, Y. Wang, S. Yuan, S. S. Young, J. Chem. Inf. Comput. Sci. 2003, 43, 1463-1470.
-
(2003)
J. Chem. Inf. Comput. Sci.
, vol.43
, pp. 1463-1470
-
-
Feng, J.1
Lurati, L.2
Ouyang, H.3
Robinson, T.4
Wang, Y.5
Yuan, S.6
Young, S.S.7
-
64
-
-
0037361981
-
Prediction of aqueous solubility of organic compounds based on a 3D structure representation
-
"Prediction of aqueous solubility of organic compounds based on a 3D structure representation": A. Yan, J. Gasteiger, J. Chem. Inf. Comput. Sci. 2003, 43, 429-434.
-
(2003)
J. Chem. Inf. Comput. Sci.
, vol.43
, pp. 429-434
-
-
Yan, A.1
Gasteiger, J.2
-
65
-
-
0035498340
-
Development of quantitative structure-property relationship models for early ADME evaluation in drug discovery. 1. Aqueous solubility
-
"Development of quantitative structure-property relationship models for early ADME evaluation in drug discovery. 1. Aqueous solubility": R. Liu S.-S. So, J. Chem. Inf. Comput. Sci. 2001, 41, 1633-1639.
-
(2001)
J. Chem. Inf. Comput. Sci.
, vol.41
, pp. 1633-1639
-
-
Liu, R.1
So, S.-S.2
-
66
-
-
0035526162
-
Estimation of aqueous solubility of chemical compounds using e-state indices
-
"Estimation of aqueous solubility of chemical compounds using e-state indices": I. V. Tetko, V. Yu. Tanchuk, T. N. Kasheva, A. E. P. Villa, J. Chem. Inf. Comput. Sci. 2001, 41, 1488-1493.
-
(2001)
J. Chem. Inf. Comput. Sci.
, vol.41
, pp. 1488-1493
-
-
Tetko, I.V.1
Tanchuk, V.Yu.2
Kasheva, T.N.3
Villa, A.E.P.4
-
67
-
-
0037498037
-
Prediction of aqueous solubility and partition coefficient optimized by a genetic algorithm based descriptor selection method
-
"Prediction of aqueous solubility and partition coefficient optimized by a genetic algorithm based descriptor selection method": J. K. Wegner, A. Zell, J. Chem. Inf. Comput. Sci. 2003, 43, 1077-1084.
-
(2003)
J. Chem. Inf. Comput. Sci.
, vol.43
, pp. 1077-1084
-
-
Wegner, J.K.1
Zell, A.2
-
68
-
-
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
-
"Fast calculation of molecular polar surface area as a sum of fragment-based contributions and its application to the prediction of drug transport properties": P. Ertl, B. Rohde, P. Selzer, J. Med. Chem. 2000, 43, 3714-3717.
-
(2000)
J. Med. Chem.
, vol.43
, pp. 3714-3717
-
-
Ertl, P.1
Rohde, B.2
Selzer, P.3
-
69
-
-
0036489453
-
Predicting Caco-2 cell permeation coefficients of organic molecules using membrane-interaction QSAR analysis
-
"Predicting Caco-2 cell permeation coefficients of organic molecules using membrane-interaction QSAR analysis": A. Kulkarni, Y. Han, A. J. Hopfinger, J. Chem. Inf. Comput. Sci. 2002, 42, 331-342.
-
(2002)
J. Chem. Inf. Comput. Sci.
, vol.42
, pp. 331-342
-
-
Kulkarni, A.1
Han, Y.2
Hopfinger, A.J.3
-
70
-
-
5444258177
-
ADME evaluation in drug discovery. 5. Correlation of Caco-2 permeation with simple molecular properties
-
"ADME evaluation in drug discovery. 5. Correlation of Caco-2 permeation with simple molecular properties": T. J. Hou, W. Zhang, K. Xia, X. B. Qiao, X. J. Xu, J. Chem. Inf. Comput. Sci. 2004, 44, 1585-1600.
-
(2004)
J. Chem. Inf. Comput. Sci.
, vol.44
, pp. 1585-1600
-
-
Hou, T.J.1
Zhang, W.2
Xia, K.3
Qiao, X.B.4
Xu, X.J.5
-
71
-
-
8844224326
-
A new topological descriptors based model for predicting intestinal epithelial transport of drugs in Caco-2 cell cluture
-
"A new topological descriptors based model for predicting intestinal epithelial transport of drugs in Caco-2 cell cluture": P. Y. Marrero, P. M. A. Cabrera, Z. V. Romero, D. H. Gonzalez, F. Torrens, J. Pharm. Pharm. Sci. 2004, 7, 186-199.
-
(2004)
J. Pharm. Pharm. Sci.
, vol.7
, pp. 186-199
-
-
Marrero, P.Y.1
Cabrera, P.M.A.2
Romero, Z.V.3
Gonzalez, D.H.4
Torrens, F.5
-
72
-
-
0033300143
-
Toward minimalistic modeling of oral drug absorption
-
"Toward minimalistic modeling of oral drug absorption": T. I. Oprea, J. Gottfries, J. Mol. Graph. Model. 1999, 17, 261-274.
-
(1999)
J. Mol. Graph. Model.
, vol.17
, pp. 261-274
-
-
Oprea, T.I.1
Gottfries, J.2
-
73
-
-
0034320657
-
Prediction of polar surface area and drug transport processes using simple parameters and PLS statistics
-
"Prediction of polar surface area and drug transport processes using simple parameters and PLS statistics": T. Österberg, U. Norinder, J. Chem. Inf. Comput. Sci. 2000, 40, 1408-1411.
-
(2000)
J. Chem. Inf. Comput. Sci.
, vol.40
, pp. 1408-1411
-
-
Österberg, T.1
Norinder, U.2
-
74
-
-
0033669437
-
Prediction of drug transport processes using simple parameters and PLS statistics. The use of ACD/logP and ACD/ChemSketch descriptors
-
"Prediction of drug transport processes using simple parameters and PLS statistics. The use of ACD/logP and ACD/ChemSketch descriptors": T. Österberg, U. Norinder, Eur. J. Pharm. Sci. 2001, 12, 327-337.
-
(2001)
Eur. J. Pharm. Sci.
, vol.12
, pp. 327-337
-
-
Österberg, T.1
Norinder, U.2
-
75
-
-
0034887577
-
Theoretical calculation and prediction of drug transport processes using simple parameters and partial least squares projections to latent structures (PLS) statistics. The use of electrotopological state indices
-
"Theoretical calculation and prediction of drug transport processes using simple parameters and partial least squares projections to latent structures (PLS) statistics. The use of electrotopological state indices": U. Norinder, T. Österberg, J. Pharm. Sci. 2001, 90, 1076-1085.
-
(2001)
J. Pharm. Sci.
, vol.90
, pp. 1076-1085
-
-
Norinder, U.1
Österberg, T.2
-
76
-
-
12344274316
-
Exploring the role of different drug transport routes in permeability screening
-
"Exploring the role of different drug transport routes in permeability screening": P. Matsson, C. A. S. Bergström, N. Nagahara, S. Tavelin, U. Norinder, P. Artursson, J. Med. Chem. 2005, 48, 604-613.
-
(2005)
J. Med. Chem.
, vol.48
, pp. 604-613
-
-
Matsson, P.1
Bergström, C.A.S.2
Nagahara, N.3
Tavelin, S.4
Norinder, U.5
Artursson, P.6
-
77
-
-
0037177509
-
Prediction of Caco-2 cell permeability using a combination of MO-calculation and neural network
-
"Prediction of Caco-2 cell permeability using a combination of MO-calculation and neural network": S. Fujiwara, F. Yamashita, M. Hashida, Int. J. Pharm. 2002, 237, 95-105.
-
(2002)
Int. J. Pharm.
, vol.237
, pp. 95-105
-
-
Fujiwara, S.1
Yamashita, F.2
Hashida, M.3
-
78
-
-
10644256566
-
Two- and three-dimensional QSAR of carrier-mediated transport of β-lactam antibiotics in Caco-2 cells
-
"Two- and three-dimensional QSAR of carrier-mediated transport of β-lactam antibiotics in Caco-2 cells": S. Wanchana, F. Yamashita, H. Hara, S. Fujiwara, M. Akamatsu, M. Hashida, J. Pharm. Sci. 2004, 93, 3057-3065.
-
(2004)
J. Pharm. Sci.
, vol.93
, pp. 3057-3065
-
-
Wanchana, S.1
Yamashita, F.2
Hara, H.3
Fujiwara, S.4
Akamatsu, M.5
Hashida, M.6
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