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14 Quantitative Structure-Property Relationship Analysis …
64. Winiwarter S, Ax F, Lennernas H et al (2003) Hydrogen bonding descriptors in the prediction
of human in vivo intestinal permeability. J Mol Graph Model 21:273–287
65. Kasim NA, Whitehouse M, Ramachandran C et al (2004) Molecular properties of WHO essential drugs and provisional biopharmaceutical classification. Mol Pharm 1:85–96
66. Takagi T, Ramachandran C, Bermejo M et al (2006) A provisional biopharmaceutical classification of the top 200 oral drug products in the United States, Great Britain, Spain, and Japan.
Mol Pharm 3:631–643
67. Proposal to waive in vivo bioequivalence requirements for the WHO model list of essential
medicines immediate release, solid oral dosage forms. http://www.who.int/medicines/services/expertcommittees/pharmprep/QAS04_109Rev1_Waive_invivo_bioequiv.pdf.
68. Uchimura N, Takeuchi N, Kuwahara U et al. (2002) Situation and problem of administration
methods and the intermission of hypnotics. Psych Clin Neurosci 56(3):295–296
69. Caccia S, Yaratini S (1985) Antiepileptic drug. Springer-Verlag, Berlin, pp 575–593
70. Hallfors DD, Saxe L (1993) The dependence potential of short half-life benzodiazepines: a
meta-analysis. Am J Public Health 83(9):1300–1304
71. Dragon Software v. 3.0. Milano Chemometrics and QSAR Research Group. www.disat.unimib.it _chm. Accessed 5 May 20112
72. Jolly WL, Perry WB (1973) Estimation of atomic charges by an electronegativity equalization procedure calibrated with core binding energies. J Am Chem Soc 95:5442–5450
73. Wang R, Fu Y, Lai L (1997) A new atom-additive method for calculating partition coefficients
J Chem Inf Comput Sci 37:615–621
74. Rappe AK, Casewit CJ, Colwell KS et al (1992) UFF, a full periodic-table force-field for molecular mechanics and molecular-dynamics simulations. J Am Chem Soc 114:10024–10035
75. Hoskuldsson A (1988) PLS regression methods. J Chemometrics 2(3):211–228
76. Breiman L, Friedman JH, Olshen RA et al (1984) Classification and regression trees, 1st edn.
Wadsworth International Group, Belmont, pp 102–116
77. Hasegawa K, Miyashita Y, Funatsu K (1997) GA strategy for variable selection in QSAR
studies: GA-based PLS analysis of calcium channel antagonists J Chem Inf Comput Sci
37:306–310
78. Carhart RE, Smith DH, Venkataraghavan R (1985) Atom pairs as molecular features in structure activity studies definition and applications. J Chem Inf Comput Sci 25:64–73
79. Perloff M, Von Moltke L, Court M et al (2000) Midazolam and triazolam biotransformation
in mouse and human liver microsomes: relative contribution of CYP3A and CYP2C isoforms. Pharmacol Exper Ther 292(2):618–628
80. Golovenko NYa, Kravchenko IA (2007) Biochemicheskaya Pharmacologiya Prolekarstv
(Biochemical Pharmacology of Prodrugs). Ekologiya, Odessa
81. Lipinski CA, Lombardo F, Dominy BW et al (1997) Experimental and computational approaches to estimate solubility and permeability in drug discovery and development settings.
Adv Drug Deliv Rev 23:3–25
82. Zhang X, Lionberger RA, Davit BM et al (2011) Utility of physiologically based absorption
modeling in implementing quality by design in drug development. AAPS J 13(1):59–71
83. Mannhold R, Kubinyi H, Timmerman H (eds) (2000) Handbook of molecular descriptors
In: Todeschini R, Consonni V (eds) Methods and principles in medicinal chemistry, vol. 11.
Wiley-VCH, Weinheim
84. Tubic-Grozdanis M, Bolger MB, Langguth P (2008) Application of gastrointestinal simulation for extensions for biowaivers of highly permeable compounds. AAPS J 10(1): 213–226
85. Fujioka Y, Kadono K, Fujie Y et al (2007) Prediction of oral absorption of griseofulvin, a BCS
class II drug, ased on GITA model: utilization of a more suitable edium for in vitro dissolution
study. J Control Release 119:222–228
86. Norris DA, Leesman GD, Sinko PJ et al (2000) Development of predictive pharmacokinetic
simulation models for drug discovery. J Control Release 65:55–62
14 Quantitative Structure-Property Relationship Analysis …
64. Winiwarter S, Ax F, Lennernas H et al (2003) Hydrogen bonding descriptors in the prediction
of human in vivo intestinal permeability. J Mol Graph Model 21:273–287
65. Kasim NA, Whitehouse M, Ramachandran C et al (2004) Molecular properties of WHO essential drugs and provisional biopharmaceutical classification. Mol Pharm 1:85–96
66. Takagi T, Ramachandran C, Bermejo M et al (2006) A provisional biopharmaceutical classification of the top 200 oral drug products in the United States, Great Britain, Spain, and Japan.
Mol Pharm 3:631–643
67. Proposal to waive in vivo bioequivalence requirements for the WHO model list of essential
medicines immediate release, solid oral dosage forms. http://www.who.int/medicines/services/expertcommittees/pharmprep/QAS04_109Rev1_Waive_invivo_bioequiv.pdf.
68. Uchimura N, Takeuchi N, Kuwahara U et al. (2002) Situation and problem of administration
methods and the intermission of hypnotics. Psych Clin Neurosci 56(3):295–296
69. Caccia S, Yaratini S (1985) Antiepileptic drug. Springer-Verlag, Berlin, pp 575–593
70. Hallfors DD, Saxe L (1993) The dependence potential of short half-life benzodiazepines: a
meta-analysis. Am J Public Health 83(9):1300–1304
71. Dragon Software v. 3.0. Milano Chemometrics and QSAR Research Group. www.disat.unimib.it _chm. Accessed 5 May 20112
72. Jolly WL, Perry WB (1973) Estimation of atomic charges by an electronegativity equalization procedure calibrated with core binding energies. J Am Chem Soc 95:5442–5450
73. Wang R, Fu Y, Lai L (1997) A new atom-additive method for calculating partition coefficients
J Chem Inf Comput Sci 37:615–621
74. Rappe AK, Casewit CJ, Colwell KS et al (1992) UFF, a full periodic-table force-field for molecular mechanics and molecular-dynamics simulations. J Am Chem Soc 114:10024–10035
75. Hoskuldsson A (1988) PLS regression methods. J Chemometrics 2(3):211–228
76. Breiman L, Friedman JH, Olshen RA et al (1984) Classification and regression trees, 1st edn.
Wadsworth International Group, Belmont, pp 102–116
77. Hasegawa K, Miyashita Y, Funatsu K (1997) GA strategy for variable selection in QSAR
studies: GA-based PLS analysis of calcium channel antagonists J Chem Inf Comput Sci
37:306–310
78. Carhart RE, Smith DH, Venkataraghavan R (1985) Atom pairs as molecular features in structure activity studies definition and applications. J Chem Inf Comput Sci 25:64–73
79. Perloff M, Von Moltke L, Court M et al (2000) Midazolam and triazolam biotransformation
in mouse and human liver microsomes: relative contribution of CYP3A and CYP2C isoforms. Pharmacol Exper Ther 292(2):618–628
80. Golovenko NYa, Kravchenko IA (2007) Biochemicheskaya Pharmacologiya Prolekarstv
(Biochemical Pharmacology of Prodrugs). Ekologiya, Odessa
81. Lipinski CA, Lombardo F, Dominy BW et al (1997) Experimental and computational approaches to estimate solubility and permeability in drug discovery and development settings.
Adv Drug Deliv Rev 23:3–25
82. Zhang X, Lionberger RA, Davit BM et al (2011) Utility of physiologically based absorption
modeling in implementing quality by design in drug development. AAPS J 13(1):59–71
83. Mannhold R, Kubinyi H, Timmerman H (eds) (2000) Handbook of molecular descriptors
In: Todeschini R, Consonni V (eds) Methods and principles in medicinal chemistry, vol. 11.
Wiley-VCH, Weinheim
84. Tubic-Grozdanis M, Bolger MB, Langguth P (2008) Application of gastrointestinal simulation for extensions for biowaivers of highly permeable compounds. AAPS J 10(1): 213–226
85. Fujioka Y, Kadono K, Fujie Y et al (2007) Prediction of oral absorption of griseofulvin, a BCS
class II drug, ased on GITA model: utilization of a more suitable edium for in vitro dissolution
study. J Control Release 119:222–228
86. Norris DA, Leesman GD, Sinko PJ et al (2000) Development of predictive pharmacokinetic
simulation models for drug discovery. J Control Release 65:55–62