메뉴 건너뛰기




Volumn 44, Issue 1, 2004, Pages 266-275

ADME Evaluation in Drug Discovery. 4. Prediction of Aqueous Solubility Based on Atom Contribution Approach

Author keywords

[No Author keywords available]

Indexed keywords

ATOMIC PHYSICS; DESCRIBING FUNCTIONS; HYDROPHOBICITY; MATHEMATICAL MODELS; MOLECULAR STRUCTURE; MOLECULAR WEIGHT; ORGANIC COMPOUNDS; REGRESSION ANALYSIS; SOLUBILITY;

EID: 1542741028     PISSN: 00952338     EISSN: None     Source Type: Journal    
DOI: 10.1021/ci034184n     Document Type: Article
Times cited : (222)

References (32)
  • 1
    • 1642350394 scopus 로고    scopus 로고
    • Recent development and application of virtual screening in drug discovery: An overview
    • In press
    • Hou, T. J.; Xu, X. J. Recent development and application of virtual screening in drug discovery: An overview. Curr. Pharm. Des. In press.
    • Curr. Pharm. Des.
    • Hou, T.J.1    Xu, X.J.2
  • 2
    • 0027302459 scopus 로고
    • Estimation of the Aqueous Solubility of Complex Organic Compounds
    • Yalkowsky, S. H. Estimation of the Aqueous Solubility of Complex Organic Compounds. Chemosphere 1993, 26, 1239-1261.
    • (1993) Chemosphere , vol.26 , pp. 1239-1261
    • Yalkowsky, S.H.1
  • 3
    • 0035138216 scopus 로고    scopus 로고
    • Estimation of the Aqueous Solubility I: Application to Organic Non-Electrolytes
    • Jain, N.; Yalkowsky, S. H. Estimation of the Aqueous Solubility I: Application to Organic Non-Electrolytes. J. Pharm. Sci. 2000, 90, 234-252.
    • (2000) J. Pharm. Sci. , vol.90 , pp. 234-252
    • Jain, N.1    Yalkowsky, S.H.2
  • 4
    • 0035263415 scopus 로고    scopus 로고
    • Prediction of Drug Solubility by General Solubility Equation (GSE)
    • Ran, Y.; Yalkowsky, S. H. Prediction of Drug Solubility by General Solubility Equation (GSE). J. Chem. Inf. Comput. Sci. 2001,41, 354-357.
    • (2001) J. Chem. Inf. Comput. Sci. , vol.41 , pp. 354-357
    • Ran, Y.1    Yalkowsky, S.H.2
  • 5
    • 0032061266 scopus 로고    scopus 로고
    • Aqueous Solubility Prediction of Drugs Based on Molecular Topology and Neural Network Modeling
    • Huuskonen, J.; Salo, M.; Taskinen, J. Aqueous Solubility Prediction of Drugs Based on Molecular Topology and Neural Network Modeling. J. Chem. Inf. Comput. Sci. 1998, 38, 450-456.
    • (1998) J. Chem. Inf. Comput. Sci. , vol.38 , pp. 450-456
    • Huuskonen, J.1    Salo, M.2    Taskinen, J.3
  • 6
    • 0001645890 scopus 로고    scopus 로고
    • Estimation of Aqueous Solubility for a Diverse Set of Organic Compounds Based on Molecular Topology
    • Huuskonen, J. Estimation of Aqueous Solubility for a Diverse Set of Organic Compounds Based on Molecular Topology. J. Chem. Inf. Comput. Sci. 2000, 40, 773-777.
    • (2000) J. Chem. Inf. Comput. Sci. , vol.40 , pp. 773-777
    • Huuskonen, J.1
  • 7
    • 0035470268 scopus 로고    scopus 로고
    • Prediction of Aqueous Solubility of Heteroatom-Containing Organic Compounds from Molecular Structure
    • EcElroy, N. R.; Jurs, P. C. Prediction of Aqueous Solubility of Heteroatom-Containing Organic Compounds from Molecular Structure. J. Chem. Inf. Comput. Sci. 2001, 41, 1237-1247.
    • (2001) J. Chem. Inf. Comput. Sci. , vol.41 , pp. 1237-1247
    • Ecelroy, N.R.1    Jurs, P.C.2
  • 8
    • 0035470295 scopus 로고    scopus 로고
    • Estimating the Water Solubilities of Crystalline Compounds from Their Chemical Structures Alone
    • McFarland, J. W.; Avdeef, A.; Berger, C. M.; Raevsky, O. A. Estimating the Water Solubilities of Crystalline Compounds from Their Chemical Structures Alone. J. Chem. Inf. Comput. Sci. 2001, 41, 1355-1359.
    • (2001) J. Chem. Inf. Comput. Sci. , vol.41 , pp. 1355-1359
    • McFarland, J.W.1    Avdeef, A.2    Berger, C.M.3    Raevsky, O.A.4
  • 9
    • 0035498340 scopus 로고    scopus 로고
    • Development of Quantitative Structure-Property Relationship Models for Early ADME Evaluation in Drug Discovery. 1. Aqueous Solubility
    • Liu, R.; So, S-.S. Development of Quantitative Structure-Property Relationship Models for Early ADME Evaluation in Drug Discovery. 1. Aqueous Solubility. 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
  • 10
    • 0035526162 scopus 로고    scopus 로고
    • Estimation of Aqueous Solubility of Chemical Compounds Using E-State Indices
    • Tetko, I. V.; Tanchuk, V. Y.; Kasheva, T. N.; Villa, A. E. P. Estimation of Aqueous Solubility of Chemical Compounds Using E-State Indices. 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.Y.2    Kasheva, T.N.3    Villa, A.E.P.4
  • 11
    • 0036757543 scopus 로고    scopus 로고
    • High-Throughput, In Silico Prediction of Aqueous Solubility Based on One- and Two-Dimensional Descriptors
    • Engkvist, O.; Wrede, P. High-Throughput, In Silico Prediction of Aqueous Solubility Based on One- and Two-Dimensional Descriptors. J. Chem. Inf. Comput. Sci. 2002, 42, 1247-1249.
    • (2002) J. Chem. Inf. Comput. Sci. , vol.42 , pp. 1247-1249
    • Engkvist, O.1    Wrede, P.2
  • 12
    • 0037361981 scopus 로고    scopus 로고
    • Prediction of Aqueous Solubility of Organic Compounds Based on a 3D Structure Representation
    • Yan, A. X.; Gasteiger, J. Prediction of Aqueous Solubility of Organic Compounds Based on a 3D Structure Representation. J. Chem. Inf. Comput. Sci. 2003, 43, 429-434.
    • (2003) J. Chem. Inf. Comput. Sci. , vol.43 , pp. 429-434
    • Yan, A.X.1    Gasteiger, J.2
  • 14
    • 0037498037 scopus 로고    scopus 로고
    • Prediction of Aqueous Solubility and Partition Coefficient Optimized by a Genetic Algorithm Based Descriptor Selection Method
    • Wegner, J. K.; Zell, A. Prediction of Aqueous Solubility and Partition Coefficient Optimized by a Genetic Algorithm Based Descriptor Selection Method. 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
  • 15
    • 0024679712 scopus 로고
    • Prediction of aqueous solubility of organic chemicals based on molecular structure. 2. Application to PNAs, PCBs, PCDDs, et
    • Nirmalakhandan, N. N. P.; Speece, R. E. Prediction of aqueous solubility of organic chemicals based on molecular structure. 2. Application to PNAs, PCBs, PCDDs, et. Environ. Sci. Technol. 1989, 23, 708-713.
    • (1989) Environ. Sci. Technol. , vol.23 , pp. 708-713
    • Nirmalakhandan, N.N.P.1    Speece, R.E.2
  • 16
    • 0026147366 scopus 로고
    • Development of an automatic estimation system for both the partition coefficient and aqueous solubility
    • Suzuki, T. Development of an automatic estimation system for both the partition coefficient and aqueous solubility. J. Comput.-Aided Mol. Des. 1991, 5, 149-166.
    • (1991) J. Comput.-aided Mol. Des. , vol.5 , pp. 149-166
    • Suzuki, T.1
  • 17
    • 0028990049 scopus 로고
    • Group contribution method to estimate water solubility of organic chemicals
    • Kühne, R.; Ebert, R. U.; Kleint, F.; Schmidt, G.; Scḧürmann, G. Group contribution method to estimate water solubility of organic chemicals. Chemosphere 1995, 30, 2061-2077.
    • (1995) Chemosphere , vol.30 , pp. 2061-2077
    • Kühne, R.1    Ebert, R.U.2    Kleint, F.3    Schmidt, G.4    Scḧürmann, G.5
  • 18
    • 0030561595 scopus 로고    scopus 로고
    • Aqueous functional group activity coefficients (AQUAFAC) 4: Application to complex organic compounds
    • Lee, Y.; Myrdal, P. B.; Yalkowsky, S. H. Aqueous functional group activity coefficients (AQUAFAC) 4: Application to complex organic compounds. Chemosphere 1996, 33, 2129-2144.
    • (1996) Chemosphere , vol.33 , pp. 2129-2144
    • Lee, Y.1    Myrdal, P.B.2    Yalkowsky, S.H.3
  • 19
    • 0026914713 scopus 로고
    • Estimation of Aqueous Solubility of Organic Molecules by the Group Contribution approach. Application to the Study of Biodegradation
    • Klopman, G.; Wang, S.; Balthasar, D. M. Estimation of Aqueous Solubility of Organic Molecules by the Group Contribution approach. Application to the Study of Biodegradation. J. Chem. Inf. Comput. Sci. 1992, 32, 474-482.
    • (1992) J. Chem. Inf. Comput. Sci. , vol.32 , pp. 474-482
    • Klopman, G.1    Wang, S.2    Balthasar, D.M.3
  • 20
    • 0035273557 scopus 로고    scopus 로고
    • Estimation of the Aqueous Solubility of Organic Molecules by the Group Contribution Approach
    • Klopman, G.; Zhu, H. Estimation of the Aqueous Solubility of Organic Molecules by the Group Contribution Approach. J. Chem. Inf. Comput. Sci. 2001, 41, 439-445.
    • (2001) J. Chem. Inf. Comput. Sci. , vol.41 , pp. 439-445
    • Klopman, G.1    Zhu, H.2
  • 21
    • 0037498039 scopus 로고    scopus 로고
    • ADME Evaluation in Drug Discovery. 2. Prediction of Partition Coefficient by Atom-additive Approach Based on Atom-weighted Solvent Accessible Surface Areas
    • Hou, T. J.; Xu, X. J. ADME Evaluation in Drug Discovery. 2. Prediction of Partition Coefficient by Atom-additive Approach Based on Atom-weighted Solvent Accessible Surface Areas. J. Chem. Comput. Sci. 2003, 43, 1058-1067.
    • (2003) J. Chem. Comput. Sci. , vol.43 , pp. 1058-1067
    • Hou, T.J.1    Xu, X.J.2
  • 22
    • 84988109729 scopus 로고
    • Atomic physicochemical parameters for three-dimensional structure-directed quantitative structure-activity relatioinships. I. partition coefficients as a measure of hydrophobicity
    • Ghose, A. K.; Crippen, G. M. Atomic physicochemical parameters for three-dimensional structure-directed quantitative structure-activity relatioinships. I. partition coefficients as a measure of hydrophobicity. J. Comput. Chem. 1986, 7, 565-577.
    • (1986) J. Comput. Chem. , vol.7 , pp. 565-577
    • Ghose, A.K.1    Crippen, G.M.2
  • 23
    • 0037480602 scopus 로고    scopus 로고
    • ADME Evaluation in Drug Discovery. 1. Applications of Genetic Algorithms on the Prediction of Blood-brain Partitioning of a Large Set Drugs
    • Hou, T. J.; Xu, X. J. ADME Evaluation in Drug Discovery. 1. Applications of Genetic Algorithms on the Prediction of Blood-brain Partitioning of a Large Set Drugs. J. Mol Model. 2002, 8, 337-349.
    • (2002) J. Mol Model. , vol.8 , pp. 337-349
    • Hou, T.J.1    Xu, X.J.2
  • 24
    • 0345117308 scopus 로고    scopus 로고
    • ADME Evaluation in Drug Discovery. 3. Modeling Blood-Brain Barrier Partitioning Using Simple Molecular Descriptors
    • published ASAP
    • Hou, T. J.; Xu, X. J. ADME Evaluation in Drug Discovery. 3. Modeling Blood-Brain Barrier Partitioning Using Simple Molecular Descriptors. J. Chem. Inf. Comput. Sci. published ASAP.
    • J. Chem. Inf. Comput. Sci.
    • Hou, T.J.1    Xu, X.J.2
  • 26
    • 0003856787 scopus 로고
    • SRC Environmental Science Center: Syracuse, NY
    • Syracuse Research Corporation. Physical/Chemical Property Database-(PHYSPROP); SRC Environmental Science Center: Syracuse, NY, 1994.
    • (1994) Physical/Chemical Property Database-(PHYSPROP)
  • 27
    • 0023965741 scopus 로고
    • SMILES: A Chemical Language for Information Systems. 1. Introduction to Methodology and Encoding Rules
    • Weinenger, D. SMILES: a Chemical Language for Information Systems. 1. Introduction to Methodology and Encoding Rules. J. Chem. Inf. Comput. Sci. 1988, 28, 31-36.
    • (1988) J. Chem. Inf. Comput. Sci. , vol.28 , pp. 31-36
    • Weinenger, D.1
  • 28
    • 1842803427 scopus 로고    scopus 로고
    • San Diego, USA
    • Weblabviewer, Accelrys Inc., San Diego, USA, http://www.accelrys.com.
  • 29
    • 0037571112 scopus 로고    scopus 로고
    • Merck molecular force field 0.1. Basis, form, scope, parametrization, and performance of MMFF94
    • Halgren, T. A. Merck molecular force field 0.1. Basis, form, scope, parametrization, and performance of MMFF94. J. Comput. Chem. 1996, 17, 490-519.
    • (1996) J. Comput. Chem. , vol.17 , pp. 490-519
    • Halgren, T.A.1
  • 32
    • 1842803431 scopus 로고    scopus 로고
    • OELIB, http://www.eyesopen.com/oelib/.


* 이 정보는 Elsevier사의 SCOPUS DB에서 KISTI가 분석하여 추출한 것입니다.