메뉴 건너뛰기




Volumn 11, Issue 7, 2011, Pages 771-787

Numerical descriptors for the characterization of chiral compounds and their applications in modeling biological and toxicological activities

Author keywords

Chirality; Chirality index; Chirality measures; Diastereoisomers; Enantiomers; Quantitative structure activity relationship

Indexed keywords

ARTICLE; CHIRALITY; DIASTEREOISOMER; ENANTIOMER; MATHEMATICAL MODEL; STEREOCHEMISTRY; STEREOISOMERISM; STEREOSPECIFICITY;

EID: 79953669526     PISSN: 15680266     EISSN: None     Source Type: Journal    
DOI: 10.2174/156802611795165197     Document Type: Article
Times cited : (14)

References (136)
  • 3
    • 0008421820 scopus 로고
    • Sur les formules de structure dans l'espace
    • van't Hoff, J.H. Sur les formules de structure dans l'espace. Bull. Soc. Chim. France, 1875, 23, 295-301
    • (1875) Bull. Soc. Chim. France , vol.23 , pp. 295-301
    • Van't Hoff, J.H.1
  • 4
    • 0000857753 scopus 로고
    • The original Dutch paper was published in 1874
    • van't Hoff, J.H. Sur les formules de structure dans l'espace
    • The original Dutch paper was published in 1874, van 't Hoff, J.H. Sur les formules de structure dans l'espace. Arch. Neerl. Sci. Exactes Nat., 1874, 9, 445-454.
    • (1874) Arch. Neerl. Sci. Exactes Nat , vol.9 , pp. 445-454
  • 5
    • 0001616858 scopus 로고
    • Sur des relations qui existent entre les formules atomiques des corps organiques et le pouvoir rotatoire de leurs dissolutions
    • Le Bel, J.A. Sur des relations qui existent entre les formules atomiques des corps organiques et le pouvoir rotatoire de leurs dissolutions. Bull. Soc. Chim. France, 1874, 22, 337-347
    • (1874) Bull. Soc. Chim. France , vol.22 , pp. 337-347
    • Le Bel, J.A.1
  • 6
    • 0009176440 scopus 로고
    • English translation is available in Richardson G.M. In, Benfey, O.T, Ed.; New York: Dover publications
    • English translation is available in Richardson G.M. In: Classics in Theory of Chemical Combinations, Benfey, O.T, Ed.; New York: Dover publications, 1963, pp.161-171.
    • (1963) Classics In Theory of Chemical Combinations , pp. 161-171
  • 9
    • 34250557159 scopus 로고
    • The specification of asymmetric configuration in organic chemistry
    • Cahn, R.S.; Ingold, C.K.; Prelog, V. The specification of asymmetric configuration in organic chemistry. Experientia, 1956, 12, 81-124. http://accelrys.com/products/discovery-studio/Chem3DUltra:www.cambridgesoft.comACD/Chemsketch:http://www.acdlabs.com
    • (1956) Experientia , vol.12 , pp. 81-124
    • Cahn, R.S.1    Ingold, C.K.2    Prelog, V.3
  • 10
    • 79953663233 scopus 로고    scopus 로고
    • Extraterrestrial: How to Detect Enantioenrichment on Saturn's Moon Titan
    • Rouhi, A.M. Extraterrestrial: How to Detect Enantioenrichment on Saturn's Moon Titan. Chem. Eng. News, 2002, 80, 56-57.
    • (2002) Chem. Eng. News , vol.80 , pp. 56-57
    • Rouhi, A.M.1
  • 11
    • 0001116025 scopus 로고
    • Morrison, J. D., Ed.; Academic Press: New York, Chapter 9
    • Fraser, R. R. In Asymmetric Synthesis; Morrison, J. D., Ed.; Academic Press: New York, 1983, Vol. 1, Chapter 9, p. 173.
    • (1983) Asymmetric Synthesis , vol.1 , pp. 173
  • 12
    • 0003548354 scopus 로고
    • Morrill, T. C., Ed.; VCH Publishers Inc.: New York
    • Methods in Stereochemical Analysis; Morrill, T. C., Ed.; VCH Publishers Inc.: New York, 1986, Vol. 5.
    • (1986) Methods In Stereochemical Analysis , vol.5
  • 13
    • 0000019262 scopus 로고
    • Morrison, J. D., Ed.; Academic Press: New York, Chapter 8
    • Weisman, G. R. In: Asymmetric Synthesis; Morrison, J. D., Ed.; Academic Press: New York, 1983, Vol. 1, Chapter 8, p. 153.
    • (1983) Asymmetric Synthesis , vol.1 , pp. 153
    • Weisman, G.R.1
  • 15
    • 0000002768 scopus 로고
    • Morrison, J. D. Ed.;Academic Press: NewYork, Chapter 7
    • Yamaguchi, S. In: Asymmetric Synthesis; Morrison, J. D. Ed.;Academic Press: NewYork, 1983, Vol. 91, Chapter 7, p. 125.
    • (1983) Asymmetric Synthesis , vol.91 , pp. 125
    • Yamaguchi, S.1
  • 16
    • 0000237404 scopus 로고
    • NMR Determination of enantiomeric purity
    • Parker, D. NMR Determination of enantiomeric purity. Chem. Rev., 1991, 91, 1441-1457.
    • (1991) Chem. Rev , vol.91 , pp. 1441-1457
    • Parker, D.1
  • 18
    • 2042508896 scopus 로고    scopus 로고
    • Chirality in insect communication
    • Silverstein, R.M. Chirality in insect communication. J. Chem. Ecol., 1998, 14, 1981-2004.
    • (1998) J. Chem. Ecol , vol.14 , pp. 1981-2004
    • Silverstein, R.M.1
  • 19
    • 0025043463 scopus 로고
    • Opiates suppress carrageenan-induced edema and hyperthermia at doses that inhibit hyperalgesia
    • Joris, J.; Costello, A.; Dubner, R.; Hargreaves, K.H. Opiates suppress carrageenan-induced edema and hyperthermia at doses that inhibit hyperalgesia. Pain, 1990, 43, 95-103.
    • (1990) Pain , vol.43 , pp. 95-103
    • Joris, J.1    Costello, A.2    Dubner, R.3    Hargreaves, K.H.4
  • 20
    • 0015103560 scopus 로고
    • Stereospecific and nonspecific interactions of the morphine congener levorphanol in subcel-lular fractions of mouse brain
    • Goldstein, A.; Lowney, L.I.; Pal, B.K. Stereospecific and nonspecific interactions of the morphine congener levorphanol in subcel-lular fractions of mouse brain. Proc. Natl. Acad. Sci. USA, 1971, 68, 1742-1747.
    • (1971) Proc. Natl. Acad. Sci. USA , vol.68 , pp. 1742-1747
    • Goldstein, A.1    Lowney, L.I.2    Pal, B.K.3
  • 21
    • 37549021747 scopus 로고    scopus 로고
    • Chirality and Bioactivity I: Pharmacology
    • Leffingwell, J.C. Chirality and Bioactivity I: Pharmacology. Leffingwell Reports, 3 (No.1), 2003, 1-27. www.leffingwell.com
    • (2003) Leffingwell Reports , vol.3 , Issue.1 , pp. 1-27
    • Leffingwell, J.C.1
  • 23
    • 79953661573 scopus 로고    scopus 로고
    • Unraveling thalidomide's tragic effects
    • Everts, S. Unraveling thalidomide's tragic effects. Chem. Eng. News, 2010, 88(11), 9.
    • (2010) Chem. Eng. News , vol.88 , Issue.11 , pp. 9
    • Everts, S.1
  • 24
    • 0021262995 scopus 로고
    • Stereochemistry, a basis for sophisticated nonsense in pharmacokinetics and clinical pharmacology
    • Ariens, E.J. Stereochemistry, a basis for sophisticated nonsense in pharmacokinetics and clinical pharmacology. Eur. J. Clin. Pharmacol., 1984, 26, 663-668.
    • (1984) Eur. J. Clin. Pharmacol , vol.26 , pp. 663-668
    • Ariens, E.J.1
  • 25
    • 0025777321 scopus 로고
    • Racemic therapeutics - ethical and regulatory aspects
    • Ariens, E. J. Racemic therapeutics - ethical and regulatory aspects. Eur. J. Clin. Pharmacol., 1991, 41, 89-93.
    • (1991) Eur. J. Clin. Pharmacol , vol.41 , pp. 89-93
    • Ariens, E.J.1
  • 26
    • 0011903122 scopus 로고
    • C. Brown, Ed.; Academic Press: New York
    • Ariens, E.J. In: Drug Design and Synthesis. C. Brown, Ed.; Academic Press: New York, 1990, pp. 29-43.
    • (1990) In: Drug Design and Synthesis , pp. 29-43
    • Ariens, E.J.1
  • 27
    • 0028916174 scopus 로고
    • Stereo-specific determination, chiral inversion in vitro and pharmacokinet-ics in humans of the enantiomers of thalidomide
    • Eriksson, T.; Bjorkman, S.; Roth, B.; Fyge, A.; Hoglund, P. Stereo-specific determination, chiral inversion in vitro and pharmacokinet-ics in humans of the enantiomers of thalidomide. Chirality, 1995, 7, 44-52.
    • (1995) Chirality , vol.7 , pp. 44-52
    • Eriksson, T.1    Bjorkman, S.2    Roth, B.3    Fyge, A.4    Hoglund, P.5
  • 28
    • 34547933498 scopus 로고    scopus 로고
    • Centering on chirality
    • August 6
    • Thayer, A. M. Centering on chirality. Chem. Eng. News., August 6, 2007, www.cen-online.org
    • (2007) Chem. Eng. News
    • Thayer, A.M.1
  • 29
    • 0004128342 scopus 로고    scopus 로고
    • Wiley Series in Agrochemicals and Plant Protection, Wiley: New York
    • Kurihara, N.; Miyamoto, J. Ed.; Chirality in Agrochemicals, Wiley Series in Agrochemicals and Plant Protection, Wiley: New York, 1998.
    • (1998) Chirality In Agrochemicals
    • Kurihara, N.1    Miyamoto, J.2
  • 30
    • 64549112177 scopus 로고    scopus 로고
    • Enantioselective phytoeeffects of chiral pesticides
    • Liu, W.; Ye, J.; Jin, M. Enantioselective phytoeeffects of chiral pesticides. J. Agric. Food Chem., 2009, 57, 2087-2095.
    • (2009) J. Agric. Food Chem , vol.57 , pp. 2087-2095
    • Liu, W.1    Ye, J.2    Jin, M.3
  • 32
    • 2442419885 scopus 로고    scopus 로고
    • Chirality of pollutants-effects on metabolism and fate
    • Müller, T.A; Kohler, H.-P.E. Chirality of pollutants-effects on metabolism and fate. Appl. Microbiol. Biotechnol., 2004, 64, 300-316.
    • (2004) Appl. Microbiol. Biotechnol , vol.64 , pp. 300-316
    • Müller, T.A.1    Kohler, H.-P.E.2
  • 33
  • 34
    • 0037184415 scopus 로고    scopus 로고
    • Stereocar-tography: A computational mapping technique that can locate regions of maximum stereoinduction around chiral catalyst
    • Lipkowitz, K.B.; D'Hue, C.A.; Sakamoto, T.; Stack, J.N. Stereocar-tography: A computational mapping technique that can locate regions of maximum stereoinduction around chiral catalyst. J. Am. Chem. Soc., 2002, 124, 14255-14267.
    • (2002) J. Am. Chem. Soc , vol.124 , pp. 14255-14267
    • Lipkowitz, K.B.1    D'hue, C.A.2    Sakamoto, T.3    Stack, J.N.4
  • 35
    • 0003735680 scopus 로고    scopus 로고
    • Counting on Chirality
    • Stinson, S.C. Counting on Chirality. Chem. Eng. News, 1998, 76 (38), 83-104
    • (1998) Chem. Eng. News , vol.76 , Issue.38 , pp. 83-104
    • Stinson, S.C.1
  • 36
    • 0000349830 scopus 로고    scopus 로고
    • Chiral drug interactions
    • Stinson, S.C. Chiral drug interactions. Chem. Eng. News, 1999, 77(41), 101-120
    • (1999) Chem. Eng. News , vol.77 , Issue.41 , pp. 101-120
    • Stinson, S.C.1
  • 37
    • 77956159941 scopus 로고    scopus 로고
    • Chiral drugs
    • Stinson, S.C. Chiral drugs. Chem. Eng. News, 2000, 78(43), 55-78
    • (2000) Chem. Eng. News , vol.78 , Issue.43 , pp. 55-78
    • Stinson, S.C.1
  • 38
    • 0002341111 scopus 로고    scopus 로고
    • Chiral pharmaceuticals
    • Stinson, S.C. Chiral pharmaceuticals. Chem. Eng. News, 2001, 79(40), 79-97
    • (2001) Chem. Eng. News , vol.79 , Issue.40 , pp. 79-97
    • Stinson, S.C.1
  • 40
    • 21844494708 scopus 로고
    • A Unification of chirality measures
    • Weinberg, N.; Mislow, K. A Unification of chirality measures. J. Math. Chem., 1995, 17, 35-53.
    • (1995) J. Math. Chem , vol.17 , pp. 35-53
    • Weinberg, N.1    Mislow, K.2
  • 41
    • 3042682385 scopus 로고    scopus 로고
    • Chirality and symmetry measures: A transdisciplinary review
    • Petitjean, M. Chirality and symmetry measures: A transdisciplinary review. Entropy, 2003, 5, 271-312.
    • (2003) Entropy , vol.5 , pp. 271-312
    • Petitjean, M.1
  • 43
    • 65649106183 scopus 로고    scopus 로고
    • Numerical characterization of molecular chirality of organic compounds
    • Natarajan, R.; Basak, S.C. Numerical characterization of molecular chirality of organic compounds, Curr. Comput. Aided Drug Des., 2009, 5, 1-12.
    • (2009) Curr. Comput. Aided Drug Des , vol.5 , pp. 1-12
    • Natarajan, R.1    Basak, S.C.2
  • 44
    • 0042927169 scopus 로고
    • Influence de la constitution chimique des dérivés du carbone sur le seng et les variations de leur pouvoir rotatoire
    • Guye, P. A. Influence de la constitution chimique des dérivés du carbone sur le seng et les variations de leur pouvoir rotatoire. Compt. Rend. Hebdom. Acad. Sci., 1890, 110, 714-716.
    • (1890) Compt. Rend. Hebdom. Acad. Sci , vol.110 , pp. 714-716
    • Guye, P.A.1
  • 45
    • 1542510324 scopus 로고
    • Die Vandermondesche determi-nante als näherungsansatz für eine chiralitätsbeobachtung, Ihre verwendung in der stereochemie und zur berechnung der optischen aktivität
    • R uch, E.; Schönhofer, A.; Ugi, I. Die Vandermondesche determi-nante als näherungsansatz für eine chiralitätsbeobachtung, Ihre verwendung in der stereochemie und zur berechnung der optischen aktivität. Thoer. Chim. Acta, 1967, 7, 420-432.
    • (1967) Thoer. Chim. Acta , vol.7 , pp. 420-432
    • Ruch, E.1    Schönhofer, A.2    Ugi, I.3
  • 46
    • 79953661157 scopus 로고
    • Theorie der chiralitätsfunktionen
    • Ruch, E. and Schönhofer, A. Theorie der chiralitätsfunktionen. Theor. Chim. Acta, 1970, 19, 287-294.
    • (1970) Theor. Chim. Acta , vol.19 , pp. 287-294
    • Ruch, E.1    Schönhofer, A.2
  • 47
    • 0002752648 scopus 로고
    • Algebraic aspects of chirality phenomenon in chemistry
    • Ruch, E. Algebraic aspects of chirality phenomenon in chemistry. Acct. Chem. Res., 1968, 5, 49-56.
    • (1968) Acct. Chem. Res , vol.5 , pp. 49-56
    • Ruch, E.1
  • 48
    • 0001901288 scopus 로고
    • Un critere de classement des systemes chiraux de points a partir de la distance au sens de haussdorf
    • Rassat, A. Un critere de classement des systemes chiraux de points a partir de la distance au sens de haussdorf. Compt. Rend. Hebdom. Acad. Sci. Paris (série II), 1984, 299, 53-55.
    • (1984) Compt. Rend. Hebdom. Acad. Sci. Paris (série II) , vol.299 , pp. 53-55
    • Rassat, A.1
  • 49
    • 0002970779 scopus 로고
    • The degree of similarity of three-dimensional bodies: Application to molecular shape analysis
    • Mezey, P.G. The degree of similarity of three-dimensional bodies: Application to molecular shape analysis. J. Math. Chem., 1991, 7, 39-49.
    • (1991) J. Math. Chem , vol.7 , pp. 39-49
    • Mezey, P.G.1
  • 50
    • 0002150880 scopus 로고
    • Similarity analysis in two and three-dimensions using lattice animals and polycubes
    • Mezey, P.G. Similarity analysis in two and three-dimensions using lattice animals and polycubes. J. Math. Chem., 1992, 11, 27-45.
    • (1992) J. Math. Chem , vol.11 , pp. 27-45
    • Mezey, P.G.1
  • 51
    • 0033508727 scopus 로고    scopus 로고
    • Quantum similarity approach to the characterization of molecular chirality
    • Mezey, P.G.; Ponec, R.; Amat, L; Carbo-Dorca, R. Quantum similarity approach to the characterization of molecular chirality. Enan-tiomer, 1999, 4, 371-378.
    • (1999) Enan-tiomer , vol.4 , pp. 371-378
    • Mezey, P.G.1    Ponec, R.2    Amat, L.3    Carbo-Dorca, R.4
  • 52
    • 0008302007 scopus 로고    scopus 로고
    • The proof of the metric properties of a fuzzy chirality measure of molecular electron density clouds
    • Mezey, P.G. The proof of the metric properties of a fuzzy chirality measure of molecular electron density clouds. J. Mol. Struct., (THEOCHEM), 1998, 455, 183-190.
    • (1998) J. Mol. Struct., (THEOCHEM) , vol.455 , pp. 183-190
    • Mezey, P.G.1
  • 53
    • 0032393952 scopus 로고    scopus 로고
    • Generalized chirality and symmetry deficiency
    • Mezey PG. Generalized chirality and symmetry deficiency. J. Math. Chem., 1998, 23, 65-84.
    • (1998) J. Math. Chem , vol.23 , pp. 65-84
    • Mezey, P.G.1
  • 54
    • 0002074121 scopus 로고    scopus 로고
    • Continuous symmetry measures for electronic wave-functions
    • Grimme, S. Continuous symmetry measures for electronic wave-functions. Chem. Phys. Lett., 1998, 297, 15-22.
    • (1998) Chem. Phys. Lett , vol.297 , pp. 15-22
    • Grimme, S.1
  • 55
    • 11644258591 scopus 로고
    • Electronic and topological chirality indexes for dissymmetric molecular systems
    • Luzanov, A.V.; Babich, E.N. Electronic and topological chirality indexes for dissymmetric molecular systems. Struct. Chem., 1992, 3, 175-181
    • (1992) Struct. Chem , vol.3 , pp. 175-181
    • Luzanov, A.V.1    Babich, E.N.2
  • 56
    • 0346092930 scopus 로고
    • Quantum-chemical quantification of molecular complexity and chirality
    • Luzanov, A.V.; Babich, E.N. Quantum-chemical quantification of molecular complexity and chirality. J. Mol Srtuct., (THEOCHEM), 1995, 333, 279-290
    • (1995) J. Mol Srtuct., (THEOCHEM) , vol.333 , pp. 279-290
    • Luzanov, A.V.1    Babich, E.N.2
  • 57
    • 34248219477 scopus 로고    scopus 로고
    • Simple one-electron invariants of molecular chirality
    • Luzanov, A.V.; Nerukh, D. Simple one-electron invariants of molecular chirality. J. Math. Chem., 2007, 41, 417-435.
    • (2007) J. Math. Chem , vol.41 , pp. 417-435
    • Luzanov, A.V.1    Nerukh, D.2
  • 58
    • 0037285072 scopus 로고    scopus 로고
    • Geometric approach to center molecular chirality: A chirality selection rule
    • Capozziello, S.; Lattanzi, A. Geometric approach to center molecular chirality: A chirality selection rule. Chirality, 2003, 15, 227-230.
    • (2003) Chirality , vol.15 , pp. 227-230
    • Capozziello, S.1    Lattanzi, A.2
  • 59
    • 0037276570 scopus 로고    scopus 로고
    • Algebraic structure of central molecular chirality starting from fischer projections
    • Capozziello, S.; Lattanzi, A. Algebraic structure of central molecular chirality starting from fischer projections. Chirality, 2003, 15, 466-471.
    • (2003) Chirality , vol.15 , pp. 466-471
    • Capozziello, S.1    Lattanzi, A.2
  • 60
    • 0842266141 scopus 로고    scopus 로고
    • Description of chiral tetrahedral molecule via an aufbau approach
    • Capozziello, S.; Lattanzi, A. Description of chiral tetrahedral molecule via an aufbau approach. J. Mol. Struct. (THEOCHEM), 2004, 673, 205-209.
    • (2004) J. Mol. Struct. (THEOCHEM) , vol.673 , pp. 205-209
    • Capozziello, S.1    Lattanzi, A.2
  • 62
    • 0000162481 scopus 로고
    • Continuous symmetry measures. 4. chir-laity
    • Zabrodsky, H.; Avnir, D. Continuous symmetry measures. 4. chir-laity. J. Am. Chem. Soc., 1995, 117, 462-473.
    • (1995) J. Am. Chem. Soc , vol.117 , pp. 462-473
    • Zabrodsky, H.1    Avnir, D.2
  • 63
    • 0000865249 scopus 로고    scopus 로고
    • Symmetry and Chirality: Continuos Measures
    • Schleyer, P. V. R., Allinger, N. L., Clark, T., Gasteiger, J., Kollman, P. A., Schaefer, H. F., III, Schreiner, P. R., Eds.; Wiley: Chichester
    • Avnir, D.; Hel-Or, H. Z.; Mezey, P. G. Symmetry and Chirality: Continuos Measures. In: The Encyclopedia of Computational Chemistry; Schleyer, P. V. R., Allinger, N. L., Clark, T., Gasteiger, J., Kollman, P. A., Schaefer, H. F., III, Schreiner, P. R., Eds.; Wiley: Chichester, 1998, Vol. 4, pp. 2890-2901.
    • (1998) The Encyclopedia of Computational Chemistry , vol.4 , pp. 2890-2901
    • Avnir, D.1    Hel-Or, H.Z.2    Mezey, P.G.3
  • 64
    • 79953658400 scopus 로고    scopus 로고
    • Continuous Symmetry and Chirality Measures
    • Continuous Symmetry and Chirality Measures: http://www.csm.huji.ac.il/
  • 65
    • 0031801729 scopus 로고    scopus 로고
    • Quantitative chirality in structure-activity correlations. shape recognition by trypsin by the D2 dopamine receptor, and by cholineesterases
    • Keinan, S.; Avnir, D. Quantitative chirality in structure-activity correlations. shape recognition by trypsin by the D2 dopamine receptor, and by cholineesterases. J. Am. Chem. Soc, 1998, 120, 6152-6159.
    • (1998) J. Am. Chem. Soc , vol.120 , pp. 6152-6159
    • Keinan, S.1    Avnir, D.2
  • 66
    • 21344497122 scopus 로고
    • On Quantifying chirality - obstacles and problems towards unification
    • Gilat, G. On Quantifying chirality - obstacles and problems towards unification. J. Math. Chem., 1994, 15, 197-205.
    • (1994) J. Math. Chem , vol.15 , pp. 197-205
    • Gilat, G.1
  • 67
    • 34249068496 scopus 로고    scopus 로고
    • Three dimensional structure-activity relationships (3D-QSAR) for insect repellency of diastereoisomeric compounds: A hierarchical molecular overlay approach
    • Basak, S.C.; Natarajan, R.; Nowak, W.; Miszta, P.; Klun, J. A. Three dimensional structure-activity relationships (3D-QSAR) for insect repellency of diastereoisomeric compounds: a hierarchical molecular overlay approach. SAR QSAR Environ. Res., 2007, 18, 237-250
    • (2007) SAR QSAR Environ. Res , vol.18 , pp. 237-250
    • Basak, S.C.1    Natarajan, R.2    Nowak, W.3    Miszta, P.4    Klun, J.A.5
  • 68
    • 27744574714 scopus 로고    scopus 로고
    • Chirality index, molecular overlay and the biological activity of diastereoisomeric mosquito repellents
    • Natarajan, R.; Basak, S.C.; Balaban, A.T.; Klun, J.A.; Schmidt, W.F. Chirality index, molecular overlay and the biological activity of diastereoisomeric mosquito repellents. Pest Manag. Sci., 2005, 61, 1193-1201.
    • (2005) Pest Manag. Sci , vol.61 , pp. 1193-1201
    • Natarajan, R.1    Basak, S.C.2    Balaban, A.T.3    Klun, J.A.4    Schmidt, W.F.5
  • 69
    • 0028304354 scopus 로고
    • Molecular similarity, quantitative chirality and QSAR for chiral drugs
    • Seri-Levy, A.; West, S.; Richards, W.G. Molecular similarity, quantitative chirality and QSAR for chiral drugs. J. Med. Chem., 1994, 37. 1727-1732.
    • (1994) J. Med. Chem , vol.37 , pp. 1727-1732
    • Seri-Levy, A.1    West, S.2    Richards, W.G.3
  • 70
    • 0027313145 scopus 로고
    • Chiral drug potency: Pfeif-fer's rule and computed chirality coefficients
    • Seri-Levy, A.; West, S.; Richards, W.G. Chiral drug potency: Pfeif-fer's rule and computed chirality coefficients. Tetrahedron: Asymmetry, 1993, 4, 1917-1923.
    • (1993) Tetrahedron: Asymmetry , vol.4 , pp. 1917-1923
    • Seri-Levy, A.1    West, S.2    Richards, W.G.3
  • 72
    • 0035272171 scopus 로고    scopus 로고
    • New description of molecular chirality and its application to the prediction of the preferred enan-tiomer in stereoselective reactions
    • Aires-de-Sousa, J.; Gasteiger, J. New description of molecular chirality and its application to the prediction of the preferred enan-tiomer in stereoselective reactions. J. Chem. Inf. Comput. Sci., 2001, 41, 369-375.
    • (2001) J. Chem. Inf. Comput. Sci , vol.41 , pp. 369-375
    • Aires-de-Sousa, J.1    Gasteiger, J.2
  • 74
    • 0036161725 scopus 로고    scopus 로고
    • Prediction of enantiomeric selectivity in chromatography - application of conformation-dependent and conformation-independent descriptors of molecular chirality
    • Aires-de-Sousa, J.; Gasteiger, J. Prediction of enantiomeric selectivity in chromatography - application of conformation-dependent and conformation-independent descriptors of molecular chirality. J. Mol. Graph. Model, 2002, 20, 373-388.
    • (2002) J. Mol. Graph. Model , vol.20 , pp. 373-388
    • Aires-de-Sousa, J.1    Gasteiger, J.2
  • 75
    • 20444502238 scopus 로고    scopus 로고
    • Prediction of enantio selectivity using chirality codes and classification and regression trees
    • Caetano, S.; Aires-de-Sousa, J.; Daszykowski, A.; Heyden, Y. V. Prediction of enantio selectivity using chirality codes and classification and regression trees. Anal. Chim. Acta, 2005, 544, 315-326.
    • (2005) Anal. Chim. Acta , vol.544 , pp. 315-326
    • Caetano, S.1    Aires-de-Sousa, J.2    Daszykowski, A.3    Heyden, Y.V.4
  • 76
    • 17144397192 scopus 로고    scopus 로고
    • Prediction of enantiomeric excess in a combinatorial library of catalytic enantioselective reactions
    • Aires-de-Sousa, J.; Gasteiger, J. Prediction of enantiomeric excess in a combinatorial library of catalytic enantioselective reactions. J. Comb. Chem., 2005, 7, 298-301.
    • (2005) J. Comb. Chem , vol.7 , pp. 298-301
    • Aires-de-Sousa, J.1    Gasteiger, J.2
  • 77
    • 15444370403 scopus 로고    scopus 로고
    • Automatic assignment of absolute configuration from 1D NMR Data
    • Zhang, Q. Y.; Carrera, G. A.; Gomes, M. J. S.; Aires-de-Sousa, J. Automatic assignment of absolute configuration from 1D NMR Data. J. Org. Chem., 2005, 70, 2120-2130. http://www2.ccc.uni-erlangen.de/software/petra/ http://www.molecular-networks.com/
    • (2005) J. Org. Chem , vol.70 , pp. 2120-2130
    • Zhang, Q.Y.1    Carrera, G.A.2    Gomes, M.J.S.3    Aires-de-Sousa, J.4
  • 78
    • 33845758116 scopus 로고    scopus 로고
    • New description of molecular chirality and its application to the prediction of the preferred enan-tiomer in stereoselective reactions
    • Zhang, Q.-Y.; Aires-de-Sousa, J. New description of molecular chirality and its application to the prediction of the preferred enan-tiomer in stereoselective reactions. J. Chem. Inf. Model, 2006, 46, 2278-2287.
    • (2006) J. Chem. Inf. Model , vol.46 , pp. 2278-2287
    • Zhang, Q.-Y.1    Aires-de-Sousa, J.2
  • 79
    • 0042229159 scopus 로고    scopus 로고
    • Symmetry considerations in markovian chemicals 'in silico' design (MARCH-INSIDE) I: Central chirality codification, classification of ace inhibitors and predictions of a receptor antagonist activities
    • Diaz, H.G.; Sánchez, I.H.; Uriarte, E.; Santana, L. Symmetry considerations in markovian chemicals 'in silico' design (MARCH-INSIDE) I: Central chirality codification, classification of ace inhibitors and predictions of a receptor antagonist activities. Comp. Biol. Chem., 2003, 27, 217-227.
    • (2003) Comp. Biol. Chem , vol.27 , pp. 217-227
    • Diaz, H.G.1    Sánchez, I.H.2    Uriarte, E.3    Santana, L.4
  • 80
    • 4544380467 scopus 로고    scopus 로고
    • 3D-chiral quadratic indices of the 'molecular pseudograph's atom adjacency matrix and their application to central chirality codification: Classification of ace inhibitors and prediction of a-receptor antagonist activities
    • Ponce, Y.M.; Diaz, H.G.; Zaldivar, V.R.; Torrens, F.; Castro, E.A. 3D-chiral quadratic indices of the 'molecular pseudograph's atom adjacency matrix and their application to central chirality codification: classification of ace inhibitors and prediction of a-receptor antagonist activities. Bioorg. Med. Chem., 2004, 12, 5331-5342.
    • (2004) Bioorg. Med. Chem , vol.12 , pp. 5331-5342
    • Ponce, Y.M.1    Diaz, H.G.2    Zaldivar, V.R.3    Torrens, F.4    Castro, E.A.5
  • 81
    • 76049128380 scopus 로고    scopus 로고
    • Applications of bond-based 3d-chiral quadratic indices in qsar studies related to central chirality codification
    • Castillo-Garit, J.A., Ponce, Y.M., Torrens, F., García-Domenech, R.; Rodríguez-Borges, J.E. Applications of bond-based 3d-chiral quadratic indices in qsar studies related to central chirality codification. QSAR Comb. Sci., 2009, 28, 1465-1477.
    • (2009) QSAR Comb. Sci , vol.28 , pp. 1465-1477
    • Castillo-Garit, J.A.1    Ponce, Y.M.2    Torrens, F.3    García-Domenech, R.4    Rodríguez-Borges, J.E.5
  • 83
    • 0010791066 scopus 로고    scopus 로고
    • Mannhold, R.; Kubinyi, H.; Timmerman, H. Ed.; Wiley-VCH, Wein-heim, Germany
    • Todeschini, R.; Consonni, V. In: Medicinal Chemistry, Mannhold, R.; Kubinyi, H.; Timmerman, H. Ed.; Wiley-VCH: Vol. 11, Wein-heim, Germany, 2000.
    • (2000) In: Medicinal Chemistry , vol.11
    • Todeschini, R.1    Consonni, V.2
  • 85
    • 0002993779 scopus 로고    scopus 로고
    • In: From Chemical Graphs to 3D Modeling
    • Balaban, A.T. Ed, Plenum Publishing Corporation, New York
    • Balaban, A.T. In: From Chemical Graphs to 3D Modeling. Balaban, A.T. Ed., From Chemical Topology to Three-dimensional Geometry, Plenum Publishing Corporation, New York, 1997, pp. 1-24.
    • (1997) From Chemical Topology to Three-dimensional Geometry , pp. 1-24
    • Balaban, A.T.1
  • 86
    • 31544472171 scopus 로고    scopus 로고
    • Predicting bioactivity and toxicity of chemicals from mathematical descriptors: A chemical-cum-biochemical approach
    • D. J. Klein, E. Brandas, Eds., Elsevier, in press
    • Basak, S.C.; Mills, D.; Gute, B.D. Predicting bioactivity and toxicity of chemicals from mathematical descriptors: A chemical-cum-biochemical approach, In: Advances in Quantum Chemistry, D. J. Klein, E. Brandas, Eds., Elsevier, 2011. in press
    • (2011) Advances In Quantum Chemistry
    • Basak, S.C.1    Mills, D.2    Gute, B.D.3
  • 87
    • 0000551603 scopus 로고
    • Topological Organic Chemistry. 9. Graph Theory and Molecular Topological Indices of Stereoisomeric Organic compounds
    • Schultz, H.P.; Schultz, E.B.; Schultz, T.P. Topological Organic Chemistry. 9. Graph Theory and Molecular Topological Indices of Stereoisomeric Organic compounds. J. Chem. Inf. Comput. Sci., 1995, 35, 864-870.
    • (1995) J. Chem. Inf. Comput. Sci , vol.35 , pp. 864-870
    • Schultz, H.P.1    Schultz, E.B.2    Schultz, T.P.3
  • 89
    • 0023514378 scopus 로고
    • Quantitative structure-activity relationships and eudis-mic analyses of the presynaptic dopaminergic activity and dopamine D2 and σ receptor affinities of 3-(3-Hydroxyphenyl) piperidi-nes and octahydrobenzo[f]quinolines
    • van de Waterbeemd, H.; El Tayar, N.; Testa, B.; Wikström, H.; Largent, B. Quantitative structure-activity relationships and eudis-mic analyses of the presynaptic dopaminergic activity and dopamine D2 and σ receptor affinities of 3-(3-Hydroxyphenyl) piperidi-nes and octahydrobenzo[f]quinolines. J. Med. Chem., 1987, 30, 2175-2181.
    • (1987) J. Med. Chem , vol.30 , pp. 2175-2181
    • van de Waterbeemd, H.1    El-Tayar, N.2    Testa, B.3    Wikström, H.4    Largent, B.5
  • 90
  • 91
    • 0001229602 scopus 로고
    • opt) for predicting the separation of D and L optical isomers by TLC. Part III
    • Pyka, A. A New optical topological Index (Iopt) for predicting the separation of D and L optical isomers by TLC. Part III. J. Planar Chromatogr., 1993, 6, 282-288.
    • (1993) J. Planar Chromatogr , vol.6 , pp. 282-288
    • Pyka, A.1
  • 92
    • 0035227491 scopus 로고    scopus 로고
    • Novel chirality descriptors derived from molecular topology
    • Golbraikh, A.; Bonchev, D.; Tropsha, A. Novel chirality descriptors derived from molecular topology. J. Chem. Inf. Comput. Sci., 2001, 41, 147-158.
    • (2001) J. Chem. Inf. Comput. Sci , vol.41 , pp. 147-158
    • Golbraikh, A.1    Bonchev, D.2    Tropsha, A.3
  • 94
    • 0000378338 scopus 로고    scopus 로고
    • Novel variable selection quantitative structure-property relationship approach based on the k-nearest-neighbor principle
    • Zheng, W.; Tropsha, A. Novel variable selection quantitative structure-property relationship approach based on the k-nearest-neighbor principle. J. Chem. Inf. Comput. Sci., 2000, 40, 185-194.
    • (2000) J. Chem. Inf. Comput. Sci , vol.40 , pp. 185-194
    • Zheng, W.1    Tropsha, A.2
  • 95
    • 0037208307 scopus 로고    scopus 로고
    • QSAR modeling using chirality descriptors derived from molecular topology
    • Golbraikh, A.; Tropsha, A. QSAR modeling using chirality descriptors derived from molecular topology. J. Chem. Inf. Comput. Sci., 2003, 43, 144-154.
    • (2003) J. Chem. Inf. Comput. Sci , vol.43 , pp. 144-154
    • Golbraikh, A.1    Tropsha, A.2
  • 96
    • 0023751431 scopus 로고
    • Comparative molecular field analysis (comfa). 1. effect of shape on binding of steroids to carrier proteins
    • Cramer, R.D.; Patterson, D.E.; Bunce, J.D. Comparative molecular field analysis (comfa). 1. effect of shape on binding of steroids to carrier proteins. J. Am. Chem. Soc, 1988, 110, 5959-5967.
    • (1988) J. Am. Chem. Soc , vol.110 , pp. 5959-5967
    • Cramer, R.D.1    Patterson, D.E.2    Bunce, J.D.3
  • 97
    • 0023677388 scopus 로고
    • Three-dimensional structure-activity relationships
    • Marshall, G. R.; Cramer, R. D. Three-dimensional structure-activity relationships. Trends Pharmacol. Sci., 1988, 9, 285-289.
    • (1988) Trends Pharmacol. Sci , vol.9 , pp. 285-289
    • Marshall, G.R.1    Cramer, R.D.2
  • 98
    • 0027944195 scopus 로고
    • Molecular similarity indices in a comparative analysis (CoMSIA) of drug molecules to correlate and predict their biological activity
    • Klebe, G.; Abraham, U.; Mietzner, T. Molecular similarity indices in a comparative analysis (CoMSIA) of drug molecules to correlate and predict their biological activity. J. Med. Chem., 1994, 37, 4130-4146.
    • (1994) J. Med. Chem , vol.37 , pp. 4130-4146
    • Klebe, G.1    Abraham, U.2    Mietzner, T.3
  • 99
    • 0028851251 scopus 로고
    • Autocorrelation of molecular surface properties for modeling corticosteroid binding globulin and cytosolic ah receptor activity by neural networks
    • Wagener, M.; Sadowski, J.; Gasteiger, J. Autocorrelation of molecular surface properties for modeling corticosteroid binding globulin and cytosolic ah receptor activity by neural networks. J. Am. Chem. Soc, 1995, 117, 7769-7775.
    • (1995) J. Am. Chem. Soc , vol.117 , pp. 7769-7775
    • Wagener, M.1    Sadowski, J.2    Gasteiger, J.3
  • 100
    • 0029977466 scopus 로고    scopus 로고
    • Comparative molecular moment analysis (CoMMA): 3D-QSAR without molecular superposition
    • Silverman, B. D.; Platt, D. E. Comparative molecular moment analysis (CoMMA): 3D-QSAR without molecular superposition. J. Med. Chem., 1996, 39, 2129-2140.
    • (1996) J. Med. Chem , vol.39 , pp. 2129-2140
    • Silverman, B.D.1    Platt, D.E.2
  • 101
    • 0031466293 scopus 로고    scopus 로고
    • Structure-Activity relationships of a steroid family using quantum similarity measures and topological quantum similarity indices
    • Lobato, M.; Amat, L.; Besalu, E.; Carbo-Dorca, R. Structure-Activity relationships of a steroid family using quantum similarity measures and topological quantum similarity indices. Quant. Struct.-Act. Relat., 1997, 16, 465-472.
    • (1997) Quant. Struct.-Act. Relat , vol.16 , pp. 465-472
    • Lobato, M.1    Amat, L.2    Besalu, E.3    Carbo-Dorca, R.4
  • 102
    • 0033093671 scopus 로고    scopus 로고
    • Three-dimensional quantitative structure-activity relationships from tuned molecular quantum similarity measures: Prediction of the corticosteroid-binding globulin binding affinity for a steroid family
    • Robert, D.; Amat, L.; Carbo-Dorca, R. Three-dimensional quantitative structure-activity relationships from tuned molecular quantum similarity measures: prediction of the corticosteroid-binding globulin binding affinity for a steroid family. J. Chem. Inf. Comput. Sci., 1999, 39, 333-344.
    • (1999) J. Chem. Inf. Comput. Sci , vol.39 , pp. 333-344
    • Robert, D.1    Amat, L.2    Carbo-Dorca, R.3
  • 103
    • 0001677264 scopus 로고    scopus 로고
    • Alignment of molecules by the monte carlo optimization of molecular similarity indices
    • Parretti, M. F.; Kroemer, R. T.; Rothman, J. H.; Richards, W. G. Alignment of molecules by the monte carlo optimization of molecular similarity indices. J. Comput. Chem. 1997, 18, 1334-1353.
    • (1997) J. Comput. Chem , vol.18 , pp. 1334-1353
    • Parretti, M.F.1    Kroemer, R.T.2    Rothman, J.H.3    Richards, W.G.4
  • 104
    • 0035438387 scopus 로고    scopus 로고
    • E-State modeling of corticosteroids binding affinity validation of model for small data set
    • Maw, H. H.; Hall, L. H. E-State modeling of corticosteroids binding affinity validation of model for small data set. J. Chem. Inf. Comput. Sci., 2001, 41, 1248-1254
    • (2001) J. Chem. Inf. Comput. Sci , vol.41 , pp. 1248-1254
    • Maw, H.H.1    Hall, L.H.2
  • 105
    • 0036001096 scopus 로고    scopus 로고
    • Molecular quantum similarity and the fundamentals of QSAR
    • Besalu, E.; Girones, X.; Amat, L.; Carbo-Dorca, R. Molecular quantum similarity and the fundamentals of QSAR. Acc. Chem. Res., 2002, 35, 289-295.
    • (2002) Acc. Chem. Res , vol.35 , pp. 289-295
    • Besalu, E.1    Girones, X.2    Amat, L.3    Carbo-Dorca, R.4
  • 106
    • 0036557850 scopus 로고    scopus 로고
    • Combined MEDV-GA-MLR method for QSAR of three panels of steroids, dipeptides, and COX-2 inhibitors
    • Liu, S.S.; Yin, C.S.; Wang, L.S. Combined MEDV-GA-MLR method for QSAR of three panels of steroids, dipeptides, and COX-2 inhibitors. J. Chem. Inf. Comput. Sci., 2002, 42, 749-756.
    • (2002) J. Chem. Inf. Comput. Sci , vol.42 , pp. 749-756
    • Liu, S.S.1    Yin, C.S.2    Wang, L.S.3
  • 107
    • 0031434910 scopus 로고    scopus 로고
    • Three-dimensional quantitative structure-activity relationships from molecular similarity matrices and genetic neural networks. 1. method and validations
    • So, S. S.; Karplus, M. Three-dimensional quantitative structure-activity relationships from molecular similarity matrices and genetic neural networks. 1. method and validations. J. Med. Chem., 1997, 40, 4347-4359.
    • (1997) J. Med. Chem , vol.40 , pp. 4347-4359
    • So, S.S.1    Karplus, M.2
  • 108
    • 0037431388 scopus 로고    scopus 로고
    • Mapping property distributions of molecular surfaces: Algorithm and evaluation of a novel 3D quantitative structure-activity relationship technique
    • Stiefl, N.; Baumann, K. Mapping property distributions of molecular surfaces: algorithm and evaluation of a novel 3D quantitative structure-activity relationship technique. J. Med. Chem., 2003, 46, 1390-1407.
    • (2003) J. Med. Chem , vol.46 , pp. 1390-1407
    • Stiefl, N.1    Baumann, K.2
  • 109
    • 0000061033 scopus 로고    scopus 로고
    • Parm: A genetic evolved algorithm to predict bioactivity
    • Chen, H.; Zhou, J.; Xie, G. Parm: A genetic evolved algorithm to predict bioactivity. J. Chem. Inf. Comp. Sci., 1998, 38, 243-250.
    • (1998) J. Chem. Inf. Comp. Sci , vol.38 , pp. 243-250
    • Chen, H.1    Zhou, J.2    Xie, G.3
  • 110
    • 0542380422 scopus 로고    scopus 로고
    • The CoMFA steroids as a benchmark dataset for development of 3D QSAR methods
    • Coats, E.A. The CoMFA steroids as a benchmark dataset for development of 3D QSAR methods. Persp. Drug Discov. Des., 1998, 12(14), 199-213.
    • (1998) Persp. Drug Discov. Des , vol.12 , Issue.14 , pp. 199-213
    • Coats, E.A.1
  • 112
    • 0033549871 scopus 로고    scopus 로고
    • Synthesis, evolution, and comparative molecular field analysis of 1-phenyl-3-amino-1,2,3,4-tetrahydronaphthalenes as ligands for histamine h1 receptors
    • Bucholz, E.; Brown, R. L.; Tropsha, A.; Booth, R. G.; Wyrick, S. D. Synthesis, evolution, and comparative molecular field analysis of 1-phenyl-3-amino-1,2,3,4-tetrahydronaphthalenes as ligands for histamine h1 receptors. J. Med. Chem., 1999, 42, 3041-3054.
    • (1999) J. Med. Chem , vol.42 , pp. 3041-3054
    • Bucholz, E.1    Brown, R.L.2    Tropsha, A.3    Booth, R.G.4    Wyrick, S.D.5
  • 113
    • 0032510317 scopus 로고    scopus 로고
    • Comparative binding energy analysis of hiv-1 protease inhibitors: Incorporation of solvent effects and validation as a powerful tool in receptor-based drug design
    • Perez, C; Pastor, M.; Ortiz, A. R.; Gago, F. Comparative binding energy analysis of hiv-1 protease inhibitors: incorporation of solvent effects and validation as a powerful tool in receptor-based drug design. J. Med. Chem., 1998, 41, 836-852.
    • (1998) J. Med. Chem , vol.41 , pp. 836-852
    • Perez, C.1    Pastor, M.2    Ortiz, A.R.3    Gago, F.4
  • 115
    • 28444492690 scopus 로고    scopus 로고
    • Chirality factors and their application to QSAR studies of chiral molecules
    • Yang, C; Zhong, C. Chirality factors and their application to QSAR studies of chiral molecules. QSAR Comb. Sci., 2005, 24, 1047-1055.
    • (2005) QSAR Comb. Sci , vol.24 , pp. 1047-1055
    • Yang, C.1    Zhong, C.2
  • 116
    • 34250856929 scopus 로고    scopus 로고
    • Novel approach for the numerical characterization of molecular chirality
    • Natarajan, R.; Basak, S.C.; Neumann, T.S. Novel approach for the numerical characterization of molecular chirality. J. Chem. Inf. Model, 2007, 47, 771-775.
    • (2007) J. Chem. Inf. Model , vol.47 , pp. 771-775
    • Natarajan, R.1    Basak, S.C.2    Neumann, T.S.3
  • 118
    • 0035514105 scopus 로고    scopus 로고
    • Stereochemical effects in an insect repellent
    • Klun, J.A.; Schmidt, W.F.; Debboun, M. Stereochemical effects in an insect repellent. J. Med. Entomol, 2001, 38, 809-812.
    • (2001) J. Med. Entomol , vol.38 , pp. 809-812
    • Klun, J.A.1    Schmidt, W.F.2    Debboun, M.3
  • 120
    • 33751155291 scopus 로고
    • On characterization of molecular shapes
    • Randic, M.; Razinger, M. On characterization of molecular shapes. J. Chem. Inf. Comput. Sci., 1995, 35, 594-606.
    • (1995) J. Chem. Inf. Comput. Sci , vol.35 , pp. 594-606
    • Randic, M.1    Razinger, M.2
  • 122
    • 0035353647 scopus 로고    scopus 로고
    • Graph theoretical descriptors for two-dimensional chirality with possible extension to three-dimensional chirality
    • Randic, M. Graph theoretical descriptors for two-dimensional chirality with possible extension to three-dimensional chirality. J. Chem. Inf. Comput. Sci., 2001, 41, 639-649.
    • (2001) J. Chem. Inf. Comput. Sci , vol.41 , pp. 639-649
    • Randic, M.1
  • 123
    • 0000274475 scopus 로고    scopus 로고
    • Atomic chirality, a quantitative measure of the chirality of the environment of an atom
    • Moreau, G. Atomic chirality, a quantitative measure of the chirality of the environment of an atom. J. Chem. Inf. Comput. Sci., 1997, 37, 929-938.
    • (1997) J. Chem. Inf. Comput. Sci , vol.37 , pp. 929-938
    • Moreau, G.1
  • 124
    • 0037362008 scopus 로고    scopus 로고
    • Validation of DAPPER for 3D QSAR: Conformational search and chirality metric
    • Wildman S. A.; Crippen, G. M. Validation of DAPPER for 3D QSAR: conformational search and chirality metric. J. Chem. Inf. Comput. Sci., 2003, 43, 629-636.
    • (2003) J. Chem. Inf. Comput. Sci , vol.43 , pp. 629-636
    • Wildman, S.A.1    Crippen, G.M.2
  • 125
    • 0036888689 scopus 로고    scopus 로고
    • Three-dimensional Molecular Descriptors and a Novel QSAR Method
    • Wildman, S.A; Crippen, G.M. Three-dimensional Molecular Descriptors and a Novel QSAR Method. J. Mol. Graph. Model, 2002, 21, 161-170.
    • (2002) J. Mol. Graph. Model , vol.21 , pp. 161-170
    • Wildman, S.A.1    Crippen, G.M.2
  • 126
    • 0021339114 scopus 로고
    • Crystallography, Quantitative Structure-activity relationships, (QSAR) and molecular graphics in a comparative analysis of the inhibition of dihydrofolate reductase from chicken liver and lacto-bacillus casei by 4,6-diamino-1,2-dihydro-2,2-dimethyl-1-(substituted-phenyl)-s-triazines
    • Hansch, C.A.; Hathaway, B.A.; Guo, Z.R.; Selassie, CD.; Dietrich, S.W.; Blaney, J.M.; Langridge, R.; Volz, K.W.; Kaufman, B.T. Crystallography, Quantitative Structure-activity relationships, (QSAR) and molecular graphics in a comparative analysis of the inhibition of dihydrofolate reductase from chicken liver and lacto-bacillus casei by 4,6-diamino-1,2-dihydro-2,2-dimethyl-1-(substituted-phenyl)-s-triazines. J. Med. Chem., 1984, 27, 129-143.
    • (1984) J. Med. Chem , vol.27 , pp. 129-143
    • Hansch, C.A.1    Hathaway, B.A.2    Guo, Z.R.3    Selassie, C.D.4    Dietrich, S.W.5    Blaney, J.M.6    Langridge, R.7    Volz, K.W.8    Kaufman, B.T.9
  • 127
    • 0019958412 scopus 로고
    • Comparison of the inhibition of escherichia coli and lactobacillus casei dihydrofolate reductase by 2,4-diamino-5-(substituted-benzyl)pyrimidines: Quantitative structure-activity relationships, x-ray crystallography, and computer graphics in structure-activity analysis
    • Hansch, C.A.; Li, R.L.; Blaney, J.M.; Langridge, R. Comparison of the inhibition of escherichia coli and lactobacillus casei dihydrofolate reductase by 2,4-diamino-5-(substituted-benzyl)pyrimidines: quantitative structure-activity relationships, x-ray crystallography, and computer graphics in structure-activity analysis. J. Med. Chem., 1982, 25, 777-784.
    • (1982) J. Med. Chem , vol.25 , pp. 777-784
    • Hansch, C.A.1    Li, R.L.2    Blaney, J.M.3    Langridge, R.4
  • 128
    • 0024362678 scopus 로고
    • On the structure selectivity problem in drug design. a comparative study of benzylpyrimidine inhibition of vertebrate and bacterial dihydrofolate reductase via molecular graphics and quantitative structure-activity relationships
    • Selassie, CD.; Fang, Z.; Li, R.; Hansch, C; Debnath, G.; Klein, T.L.; Langridge, R.; Kaufman, B.T. On the structure selectivity problem in drug design. a comparative study of benzylpyrimidine inhibition of vertebrate and bacterial dihydrofolate reductase via molecular graphics and quantitative structure-activity relationships. J. Med. Chem., 1989, 32, 1895-1905.
    • (1989) J. Med. Chem , vol.32 , pp. 1895-1905
    • Selassie, C.D.1    Fang, Z.2    Li, R.3    Hansch, C.4    Debnath, G.5    Klein, T.L.6    Langridge, R.7    Kaufman, B.T.8
  • 129
    • 0023326161 scopus 로고
    • A Unique geometry of the active site of angiotensin-converting enzyme consistent with structure-activity studies
    • Mayer, D.; Naylor, C.B.; Motoc, I.; Marshall, G. R. A Unique geometry of the active site of angiotensin-converting enzyme consistent with structure-activity studies. J. Comput.-Aided Mol. Des., 1987, 1, 3-16.
    • (1987) J. Comput.-Aided Mol. Des , vol.1 , pp. 3-16
    • Mayer, D.1    Naylor, C.B.2    Motoc, I.3    Marshall, G.R.4
  • 130
    • 0000261607 scopus 로고    scopus 로고
    • Structure-based alignment and comparative molecular field analysis of acetylcho-linesterase inhibitors
    • Cho, S.J.; Garsia, M.L.S.; Bier, J.; Tropsha, A. Structure-based alignment and comparative molecular field analysis of acetylcho-linesterase inhibitors. J. Med. Chem., 1996, 39, 5064-5071.
    • (1996) J. Med. Chem , vol.39 , pp. 5064-5071
    • Cho, S.J.1    Garsia, M.L.S.2    Bier, J.3    Tropsha, A.4
  • 133
    • 0002598521 scopus 로고
    • Chiral derivatives of achiral molecules: Standard classes and the problem of right-left classification
    • Ruch, E. Chiral derivatives of achiral molecules: standard classes and the problem of right-left classification. Angew. Chem. Int. Ed., 1972, 16, 65-72.
    • (1972) Angew. Chem. Int. Ed , vol.16 , pp. 65-72
    • Ruch, E.1
  • 134
    • 0038467642 scopus 로고    scopus 로고
    • Chirality and handedness: The Ruch "Shoe-Potato" dichotomy in the right-left classification problem
    • King, R.B. Chirality and handedness: the Ruch "Shoe-Potato" dichotomy in the right-left classification problem. Ann. N.Y. Acad. Sci., 2003, 988, 158-170.
    • (2003) Ann. N.Y. Acad. Sci , vol.988 , pp. 158-170
    • King, R.B.1
  • 135
    • 60449095094 scopus 로고    scopus 로고
    • Quantification of chirality: Attempting the impossible
    • Fowler, P.W. Quantification of chirality: attempting the impossible. Symmetry, Culture Sci., 2003, 16, 321-334.
    • (2003) Symmetry, Culture Sci , vol.16 , pp. 321-334
    • Fowler, P.W.1
  • 136
    • 0034628488 scopus 로고    scopus 로고
    • A New model for protein stereo-specificity
    • Mesecar, A.D.; Koshland D.E. A New model for protein stereo-specificity. Nature, 2000, 403, 614-615.
    • (2000) Nature , vol.403 , pp. 614-615
    • Mesecar, A.D.1    Koshland, D.E.2


* 이 정보는 Elsevier사의 SCOPUS DB에서 KISTI가 분석하여 추출한 것입니다.