메뉴 건너뛰기




Volumn 10, Issue 4, 1993, Pages 475-486

Strategies for Indirect Computer-Aided Drug Design

Author keywords

drug design; molecular mechanics; pharmacophore development; QSAR; quantum mechanics

Indexed keywords

CENTRAL NERVOUS SYSTEM AGENTS; NEW DRUG;

EID: 0027413883     PISSN: 07248741     EISSN: 1573904X     Source Type: Journal    
DOI: 10.1023/A:1018977414572     Document Type: Review
Times cited : (62)

References (82)
  • 2
    • 84951608650 scopus 로고
    • Molecular modelling: 1) playing the game when you do not know the rules, 2) how to learn the rules, and 3) some results
    • H., van der Goot, G., Domany, L., Pallos, H., Timerman, Elsevier, Amsterdam
    • (1989) Trends in Medicinal Chemistry '88 , pp. 121-144
    • Meyer, E.F.1
  • 5
    • 33845375539 scopus 로고
    • Molecular graphics and QSAR in the study of enzyme-ligand interactions. On the definition of bioreceptors
    • (1986) Acc. Chem. Res. , vol.19 , pp. 392-400
    • Hansch, C.1    Klein, T.E.2
  • 6
    • 84951636061 scopus 로고    scopus 로고
    • T. Fujita. The extrathermodynamic approach to drug design. In C. Hansch, P. G. Sammes, J. B. Taylor, and C. A. Ramdsen (eds.), Comprehensive Medicinal Chemistry. Vol. 4. Quantitative Drug Design, Pergamon, 1990, pp. 497–560.
  • 7
    • 84951636062 scopus 로고    scopus 로고
    • R. G. Gould (ed.). Biological Correlations—The Hansch Approach, Advances in Chemistry 114, American Chemical Society, 1972.
  • 9
    • 84951636063 scopus 로고    scopus 로고
    • H. Kubinyi. The Free-Wilson method and its relationship to the extrathermodynamic approach. In C. Hansch, P. G. Sammes, J. B. Taylor, and C. A. Ramdsen (eds.), Comprehensive Medicinal Chemistry. Vol. 4. Quantitative Drug Design, Pergamon, 1990, pp. 589–643.
  • 10
    • 84951636064 scopus 로고    scopus 로고
    • L. Goldberg (ed). Structure-Activity Correlation as a Predictive Tool in Toxicology Fundamental, Methods and Applications, Hemisphere, 1983.
  • 11
    • 84951636065 scopus 로고    scopus 로고
    • L. H. Hall and L. B. Kier. The molecular connectivity chi indexes and kappa shape indexes in structure-property modeling. In K. B. Lipkowitz and D. B. Boyd (eds.), Reviews in Computational Chemistry, Vol. 1, VCH, 1991, pp. 367–422.
  • 12
    • 84951636066 scopus 로고    scopus 로고
    • I. B. Bersuker and A. S. Dimoglio. The electron-topoogical approach to the QSAR problem. In K. B. Lipkowitz and D. B. Boyd (eds.), Reviews in Computational Chemistry, Vol. 1, VCH, 1991, pp. 423–479.
  • 13
    • 84951636067 scopus 로고    scopus 로고
    • H. Weinstein, R. Osman, and J. P. Green. The Molecular Basis of Structure Activity Relationships: Quantum Chemical Recognition Mechanisms in Drug Receptor Interactions, In E. C. Olson and R. E. Christofferson (eds.), Computer Assisted Drug Design, ACS Symposium Series 112, American Chemical Society, 1979, pp. 161–187.
  • 15
    • 84951636068 scopus 로고    scopus 로고
    • R. Franke. Theoretical Drug Design Methods, Akademie Verlag, 1984.
  • 16
    • 0025777812 scopus 로고
    • Theoretical study of the flexibility and solution conformation of the cyclic opioid peptides [D-Pen2,D-Pen5]enkephalin and [D-Pen2,L-Pen5]enkephalin
    • (1991) Mol. Pharmacol. , vol.39 , pp. 502-510
    • Chew, C.1    Villar, H.O.2    Loew, G.H.3
  • 17
    • 84951636069 scopus 로고    scopus 로고
    • G. R. Marshall, C. D. Barry, H. E. Bosshard, R. A. Dammkoehler, and D. A. Dunn. The conformational parameter in drug dosing: The active analog approach. In E. C. Olson and R. E. Christoffersen (eds.), Computer Assisted Drug Design, ACS Symposium Series 112, American Chemical Society, 1979, pp. 205–226.
  • 24
    • 84951636071 scopus 로고    scopus 로고
    • H. Weinstein, M. N. Liebman, and C. A. Venanzi. Theoretical principles of drug action: The use of enzymes to model receptor recognition and activity. In A. Makriyannis (ed.), New Methods in Drug Research, Vol. 1, J. R. Prous, 1985, pp. 233–246.
  • 27
    • 84951636072 scopus 로고    scopus 로고
    • D. Weininger and J. L. Weininger, Chemical structures and computers. In C. Hansch, P. G. Sammes, J. B. Taylor, and C. A. Ramdsen (eds.), Comprehensive Medicinal Chemistry. Vol. 4. Quantitative Drug Design, Pergamon, 1990, pp. 59–82.
  • 33
    • 84951636073 scopus 로고    scopus 로고
    • A. R. Leach. A survey of methods for searching the conformational space of small and medium-sized molecules. In K. B. Lipkowitz and D. B. Boyd (eds.), Reviews in Computational Chemistry, Vol. 2, VCH, 1991, pp. 1–55.
  • 34
    • 0011623283 scopus 로고
    • Calculations of stable conformations of polypeptides, proteins and protein complexes
    • (1989) Chem. Scripta , vol.29 A , pp. 3-13
    • Scheraga, H.A.1
  • 35
    • 0015040916 scopus 로고
    • Theoretical and experimental studies of conformations of polypeptides
    • (1971) Chem. Rev. , vol.71 , pp. 195-217
    • Scheraga, H.A.1
  • 36
    • 84986519245 scopus 로고
    • Searching for conformers of nine-to twelve-ring hydrocarbonds on the MM2 and MM3 energy surfaces: Stochastic search for interconversion pathways
    • (1991) J. Comput. Chem. , vol.12 , pp. 645-663
    • Saunders, M.1
  • 38
    • 84986437075 scopus 로고
    • High temperature annealed molecular dynamics simulations as a tool for conformational sampling. Application to the bicyclic “222” cryptand
    • (1990) J. Comput. Chem. , vol.11 , pp. 19-31
    • Auffinger, P.1    Wipff, G.2
  • 44
    • 0026416468 scopus 로고
    • High directional Monte Carlo procedure coupled with the temperature heating and annealing as a method to obtain the global energy minimum structure of polypeptides and proteins
    • (1991) Biopolymers , vol.31 , pp. 177-185
    • Shin, J.K.1    Jhon, M.S.2
  • 52
    • 84951636074 scopus 로고    scopus 로고
    • G. L. Siebel and P. A. Kollman. Molecular mechanics and the modelling of drug structures. In C. Hansch, P. G. Sammes, J. B. Taylor, and C. A. Ramdsen (eds.), Comprehensive Medicinal Chemistry. Vol. 4. Quantitative Drug Design, Pergamon, 1990, pp. 125–138.
  • 54
    • 84951636075 scopus 로고    scopus 로고
    • J. P. Bowen and N. L. Allinger. Molecular mechanics: The art and science of parametrization. In K. B. Lipkowitz and D. B. Boyd (eds.), Reviews in Computational Chemistry, Vol. 2, VCH, 1991, pp. 81–97.
  • 56
    • 84951636076 scopus 로고    scopus 로고
    • U. Dinur and A. T. Hagler. New approaches to empirical force fields. In K. B. Lipkowitz and D. B. Boyd (eds.), Reviews in Computational Chemistry, Vol. 2, VCH, 1991, pp. 99–164.
  • 57
    • 84951636077 scopus 로고    scopus 로고
    • U. Burkert and N. L. Allinger. Molecular Mechanics, ACS Monograph 177, American Chemical Society, 1982.
  • 63
    • 5944250450 scopus 로고
    • Energy parameters in polypeptides. VII. Geometric parameters, partial atomic charges, non-bonded interactions, hydrogen-bond interactions, and intrinsic torsional potentials for the naturally occurring amino acids
    • (1975) J. Phys. Chem. , vol.79 , pp. 2361-2381
    • Momany, F.A.1    McGuire, R.F.2    Burgess, A.W.3    Scheraga, A.4
  • 64
    • 84951636078 scopus 로고    scopus 로고
    • J. J. P. Stewart. Semi-empirical molecular orbital methods. In K. B. Lipkowitz and D. B. Boyd (eds.), Reviews in Computational Chemistry, Vol. 1, VCH, 1990, pp. 45–81.
  • 65
    • 84951636079 scopus 로고    scopus 로고
    • M. C. Zerner. Semi-empirical molecular orbital methods, 10. In K. B. Lipkowitz and D. B. Boyd (eds.), Reviews in Computational Chemistry, Vol. 2, VCH, 1991, pp. 313–365.
  • 70
    • 84988119900 scopus 로고
    • Improvement of the hydrogen bonding correction to MNDO for calculations of biochemical interests
    • (1987) J. Comp. Chem. , vol.8 , pp. 835-839
    • Goldblum, A.1
  • 72
    • 84951636080 scopus 로고    scopus 로고
    • M. Dupuis and S. Maluendes. HONDO: A general atomic and molecular electronic structure system. In E. Clementi (ed.), Modern Techniques in Computational Chemistry: MOTECC-91, ESCOM, 1991.
  • 74
    • 84951636081 scopus 로고    scopus 로고
    • P. R. Bergethon and E. R. Simons. Biophysical Chemistry Molecules to Membranes, Springer, 1990.
  • 76
    • 0024519351 scopus 로고
    • Treatment of electrostatic effects in macromolecular modelling
    • (1989) Proteins , vol.5 , pp. 78-92
    • Harvey, S.E.1
  • 78
    • 0023779259 scopus 로고
    • Calculation of the total electrostatic energy of a macromolecular system: Solvation energies, binding energies, and conformational analysis
    • (1988) Proteins , vol.4 , pp. 7-18
    • Gilson, M.K.1    Honig, B.2
  • 81
    • 0023675175 scopus 로고
    • Micro-folding: conformational probability map for the alanine dipeptide in water from molecular dynamics simulations
    • (1988) Proteins , vol.3 , pp. 262-265
    • Anderson, A.G.1    Herman, J.2


* 이 정보는 Elsevier사의 SCOPUS DB에서 KISTI가 분석하여 추출한 것입니다.