메뉴 건너뛰기




Volumn 25, Issue 2-3, 1999, Pages 347-371

Computational approaches to drug design

Author keywords

Computer assisted pharmaceutical drug design; Conformational search; Molecular surfaces; Pharmacophore identification

Indexed keywords


EID: 0000281282     PISSN: 01784617     EISSN: None     Source Type: Journal    
DOI: 10.1007/PL00008282     Document Type: Article
Times cited : (42)

References (123)
  • 1
    • 85027528547 scopus 로고
    • On determining the congruence of point sets in higher dimensions
    • T. Akutsu. On determining the congruence of point sets in higher dimensions. Lecture Notes in Computer Science, 834:38-55, 1994.
    • (1994) Lecture Notes in Computer Science , vol.834 , pp. 38-55
    • Akutsu, T.1
  • 2
    • 85027510517 scopus 로고
    • On the approximation of largest common subtrees and largest common point sets
    • T. Akutsu and M. Halldórsson. On the approximation of largest common subtrees and largest common point sets. Lecture Notes in Computer Science, 834:405-413, 1994.
    • (1994) Lecture Notes in Computer Science , vol.834 , pp. 405-413
    • Akutsu, T.1    Halldórsson, M.2
  • 3
    • 0030651230 scopus 로고    scopus 로고
    • Distribution of distances and triangles in a point set and algorithms for computing the largest common point set
    • Nice
    • T. Akutsu, H. Tamaki, and T. Tokuyama. Distribution of distances and triangles in a point set and algorithms for computing the largest common point set. In Proceeding of the ACM Symposium on Computational Geometry, pages 314-322. Nice, 1997.
    • (1997) Proceeding of the ACM Symposium on Computational Geometry , pp. 314-322
    • Akutsu, T.1    Tamaki, H.2    Tokuyama, T.3
  • 4
    • 11244273299 scopus 로고    scopus 로고
    • Fast and accurate predictions of relative binding free energies
    • To appear
    • A. Alex and P. W. Finn. Fast and accurate predictions of relative binding free energies. To appear in Journal of Molecular Structure.
    • Journal of Molecular Structure
    • Alex, A.1    Finn, P.W.2
  • 6
    • 0027238108 scopus 로고
    • A computer-vision-based technique for 3d sequence independent structural comparison of proteins
    • O. Bachar, D. Fischer, R. Nussinov, and H. Wolfson. A computer-vision-based technique for 3d sequence independent structural comparison of proteins. Protein Engineering, 6(3):279-288, 1993.
    • (1993) Protein Engineering , vol.6 , Issue.3 , pp. 279-288
    • Bachar, O.1    Fischer, D.2    Nussinov, R.3    Wolfson, H.4
  • 7
    • 15944378734 scopus 로고
    • A perspective of modern methods in computer-aided drug design
    • K. Lipkowitz and D. B. Boyd, editors, VCH, Weiheim
    • L. Balbes, S. Mascarella, and D. Boyd. A perspective of modern methods in computer-aided drug design. In K. Lipkowitz and D. B. Boyd, editors, Reviews in Computational Chemistry, volume 5, pages 337-370. VCH, Weiheim, 1994.
    • (1994) Reviews in Computational Chemistry , vol.5 , pp. 337-370
    • Balbes, L.1    Mascarella, S.2    Boyd, D.3
  • 11
    • 0013414974 scopus 로고    scopus 로고
    • Quantum Chemistry Program Exchange, Department of Chemistry, Indiana University, Bloomington, IN
    • J. Blaney, G. Crippen, A. Bearing, and J. Dixon. Dgeom: distance geometry. Quantum Chemistry Program Exchange, 590, Department of Chemistry, Indiana University, Bloomington, IN.
    • Dgeom: Distance Geometry , pp. 590
    • Blaney, J.1    Crippen, G.2    Bearing, A.3    Dixon, J.4
  • 13
    • 0026696669 scopus 로고
    • Definition and display of steric, hydrophobic and hydrogen bonding properties of ligand binding sites in proteins using Lee and Richards accessible surface: Validation of a high-resolution graphical tool for drug design
    • R. S. Bohacek and C. McMartin. Definition and display of steric, hydrophobic and hydrogen bonding properties of ligand binding sites in proteins using Lee and Richards accessible surface: validation of a high-resolution graphical tool for drug design. Journal of Medicinal Chemistry, 35:1671-1684, 1992.
    • (1992) Journal of Medicinal Chemistry , vol.35 , pp. 1671-1684
    • Bohacek, R.S.1    McMartin, C.2
  • 14
    • 0028454828 scopus 로고
    • The development of a simple empirical scoring function to estimate the binding constant for a protein ligand complex of known three-dimensional structure
    • H.-J. Böhm. The development of a simple empirical scoring function to estimate the binding constant for a protein ligand complex of known three-dimensional structure. Journal of Computer-Aided Molecular Design, 8:243-256, 1994.
    • (1994) Journal of Computer-Aided Molecular Design , vol.8 , pp. 243-256
    • Böhm, H.-J.1
  • 15
    • 85050522215 scopus 로고
    • Aspects of molecular modeling
    • K. Lipkowitz and D. B. Boyd, editors, VCH, Weiheim
    • D. B. Boyd. Aspects of molecular modeling. In K. Lipkowitz and D. B. Boyd, editors, Reviews in Computational Chemistry, volume 1, pages 321-351. VCH, Weiheim, 1990.
    • (1990) Reviews in Computational Chemistry , vol.1 , pp. 321-351
    • Boyd, D.B.1
  • 16
    • 85050545298 scopus 로고
    • Successes of computer-assisted molecular design
    • K. Lipkowitz and D. B. Boyd, editors, VCH, Weiheim
    • D. B. Boyd. Successes of computer-assisted molecular design. In K. Lipkowitz and D. B. Boyd, editors, Reviews in Computational Chemistry, volume 1, pages 355-371. VCH, Weiheim, 1990.
    • (1990) Reviews in Computational Chemistry , vol.1 , pp. 355-371
    • Boyd, D.B.1
  • 17
    • 0023456962 scopus 로고
    • Algorithms for the identification of three dimensional maximal common substructures
    • A. Brint and P. Willett. Algorithms for the identification of three dimensional maximal common substructures. Journal of Chemical Information and Computer Science, 27:152-158, 1987.
    • (1987) Journal of Chemical Information and Computer Science , vol.27 , pp. 152-158
    • Brint, A.1    Willett, P.2
  • 18
    • 84976668743 scopus 로고
    • Finding all cliques of an undirected subgraph
    • C. Bron and J. Kerbosch. Finding all cliques of an undirected subgraph. Communications of the ACM, 16:575-577, 1973.
    • (1973) Communications of the ACM , vol.16 , pp. 575-577
    • Bron, C.1    Kerbosch, J.2
  • 20
    • 0043162336 scopus 로고
    • An internal coordinate Monte-Carlo method for searching conformational space
    • G. Chang, W. Guida, and W. Still. An internal coordinate Monte-Carlo method for searching conformational space. Journal of the American Chemical Society, 111:4379-4386, 1989.
    • (1989) Journal of the American Chemical Society , vol.111 , pp. 4379-4386
    • Chang, G.1    Guida, W.2    Still, W.3
  • 22
    • 0028256928 scopus 로고
    • Pharmacophoric pattern matching in files of three-dimensional chemical structures: Comparison of conformational searching algorithms for flexible searching
    • D. Clark, G. Jones, P. Willett, P. Kenny, and R. Glen. Pharmacophoric pattern matching in files of three-dimensional chemical structures: comparison of conformational searching algorithms for flexible searching. Journal of Chemical Information and Computer Science, 34:197-206, 1994.
    • (1994) Journal of Chemical Information and Computer Science , vol.34 , pp. 197-206
    • Clark, D.1    Jones, G.2    Willett, P.3    Kenny, P.4    Glen, R.5
  • 23
    • 0000538815 scopus 로고
    • Analytical molecular surface calculation
    • M. Connolly. Analytical molecular surface calculation. Journal of Applied Crystallography, 16:548-558, 1993.
    • (1993) Journal of Applied Crystallography , vol.16 , pp. 548-558
    • Connolly, M.1
  • 24
    • 0022744127 scopus 로고
    • Shape complementarity at the hemoglobin alpha1-beta1 subunit surface
    • M. Connolly. Shape complementarity at the hemoglobin alpha1-beta1 subunit surface. Biopolymers, 25:1229-1247, 1986.
    • (1986) Biopolymers , vol.25 , pp. 1229-1247
    • Connolly, M.1
  • 29
    • 0027500601 scopus 로고
    • Folding proteins: Finding a needle in a haystack
    • K. Dill. Folding proteins: finding a needle in a haystack. Current Opinion in Structural Biology, 3:99-103, 1993.
    • (1993) Current Opinion in Structural Biology , vol.3 , pp. 99-103
    • Dill, K.1
  • 30
    • 0024725804 scopus 로고
    • Aladdin: An integrated tool for computer-assested molecular design and pharmacophore recognition, from geometric steric and substructure searching of three-dimensional molecular structures
    • J. V. Drie, D. Weininger, and Y. Martin. Aladdin: an integrated tool for computer-assested molecular design and pharmacophore recognition, from geometric steric and substructure searching of three-dimensional molecular structures. Journal of Computer-Aided Molecular Design, 3:225-251, 1989.
    • (1989) Journal of Computer-Aided Molecular Design , vol.3 , pp. 225-251
    • Drie, J.V.1    Weininger, D.2    Martin, Y.3
  • 35
    • 0000850943 scopus 로고    scopus 로고
    • Computer-based screening of compound databases for the identification of novel leads
    • P. W. Finn. Computer-based screening of compound databases for the identification of novel leads. Drug Discovery Today, 1:363-370, 1996.
    • (1996) Drug Discovery Today , vol.1 , pp. 363-370
    • Finn, P.W.1
  • 39
    • 33751392285 scopus 로고
    • Applications of genetic algorithms in the field of constitutional similarity
    • E. Fontain. Applications of genetic algorithms in the field of constitutional similarity. Journal of Chemical Information and Computer Science, 32:748-752, 1992.
    • (1992) Journal of Chemical Information and Computer Science , vol.32 , pp. 748-752
    • Fontain, E.1
  • 40
    • 0027432959 scopus 로고
    • Surface area effects on energy refinement of proteins: A comparative study on atomic solvation parameters
    • B. Freyberg, T. Richmond, and W. Braum. Surface area effects on energy refinement of proteins: a comparative study on atomic solvation parameters. Journal of Molecular Biology, 233:275-292, 1993.
    • (1993) Journal of Molecular Biology , vol.233 , pp. 275-292
    • Freyberg, B.1    Richmond, T.2    Braum, W.3
  • 42
    • 0029004611 scopus 로고
    • The volume of atoms on the protein surface: Calculated from simulation, using Voronoi polyhedra
    • M. Gerstein and M. Levitt. The volume of atoms on the protein surface: calculated from simulation, using Voronoi polyhedra. Journal of Molecular Biology, 249:955-966, 1995.
    • (1995) Journal of Molecular Biology , vol.249 , pp. 955-966
    • Gerstein, M.1    Levitt, M.2
  • 43
    • 0001540042 scopus 로고
    • Conformational searching methods for small molecules: I. Study of the sybyl search method
    • A. Ghose, J. Kowalczyk, M. Peterson, and A. Treasurywala. Conformational searching methods for small molecules: I. Study of the sybyl search method. Journal of Computational Chemistry, 14(9):1050-1065, 1993.
    • (1993) Journal of Computational Chemistry , vol.14 , Issue.9 , pp. 1050-1065
    • Ghose, A.1    Kowalczyk, J.2    Peterson, M.3    Treasurywala, A.4
  • 44
    • 0000280208 scopus 로고
    • Exact calculation of the volume and surface area of fused hard-sphere molecules with unequal atomic radii
    • K. Gibson and H. Scheraga. Exact calculation of the volume and surface area of fused hard-sphere molecules with unequal atomic radii. Molecular Physics, 62:1247-1265, 1987.
    • (1987) Molecular Physics , vol.62 , pp. 1247-1265
    • Gibson, K.1    Scheraga, H.2
  • 45
    • 5244231127 scopus 로고
    • Surface area of the intersection of three spheres with unequal radii: A simplified analytic formula
    • K. Gibson and H. Scheraga. Surface area of the intersection of three spheres with unequal radii: a simplified analytic formula. Molecular Physics, 62:641-644, 1988.
    • (1988) Molecular Physics , vol.62 , pp. 641-644
    • Gibson, K.1    Scheraga, H.2
  • 47
    • 0002336164 scopus 로고
    • Ring closure and local conformational deformations of chain molecules
    • N. Go and H. Scheraga. Ring closure and local conformational deformations of chain molecules. Macromolecules, 3(2):178-187, 1970.
    • (1970) Macromolecules , vol.3 , Issue.2 , pp. 178-187
    • Go, N.1    Scheraga, H.2
  • 48
    • 0001204208 scopus 로고
    • Computer-assisted pharmacophore identification
    • H. Kubinyi, editor, ESCOM, Leiden
    • V. Golender and E. Vorpagel. Computer-assisted pharmacophore identification. In H. Kubinyi, editor, 3D QSAR in Drug Design, pages 137-149. ESCOM, Leiden, 1993.
    • (1993) 3D QSAR in Drug Design , pp. 137-149
    • Golender, V.1    Vorpagel, E.2
  • 49
    • 0021938963 scopus 로고
    • Clustering to minimize the maximum intercluster distance
    • T. F. Gonzalez. Clustering to minimize the maximum intercluster distance. Theoretical Computer Science, 38:293-306, 1985.
    • (1985) Theoretical Computer Science , vol.38 , pp. 293-306
    • Gonzalez, T.F.1
  • 50
    • 0021871375 scopus 로고
    • A computational procedure for determining energetically favored binding sites on biologically important macromolecules
    • P. Goodford. A computational procedure for determining energetically favored binding sites on biologically important macromolecules. Journal of Medicinal Chemistry, 28:849-857, 1985.
    • (1985) Journal of Medicinal Chemistry , vol.28 , pp. 849-857
    • Goodford, P.1
  • 51
    • 0025135112 scopus 로고
    • Simulated annealing and docking
    • D. Goodsell and A. Olson. Simulated annealing and docking. Proteins, 8:195-202, 1990.
    • (1990) Proteins , vol.8 , pp. 195-202
    • Goodsell, D.1    Olson, A.2
  • 52
    • 84912079256 scopus 로고
    • Rapid approximation of molecular surface area via the use of boolean logic and look-up tables
    • S. M. L. Grand and K. M. Merz. Rapid approximation of molecular surface area via the use of boolean logic and look-up tables. Journal of Computational Chemistry, 14:349-352, 1993.
    • (1993) Journal of Computational Chemistry , vol.14 , pp. 349-352
    • Grand, S.M.L.1    Merz, K.M.2
  • 54
  • 55
    • 84986505884 scopus 로고
    • Probing the conformational space available to inhibitors in the thermolysin active site using Monte Carlo/energy minimization techniques
    • W. Guida, R. Bohacek, and M. Erion. Probing the conformational space available to inhibitors in the thermolysin active site using Monte Carlo/energy minimization techniques. Journal of Computational Chemistry, 13(2):214-228, 1992.
    • (1992) Journal of Computational Chemistry , vol.13 , Issue.2 , pp. 214-228
    • Guida, W.1    Bohacek, R.2    Erion, M.3
  • 56
    • 0010221131 scopus 로고    scopus 로고
    • Dynamic maintenance of kinematic structures
    • J.-P. Laumond and M. Overmars, editors, A. K. Peters, Boston, MA
    • D. Halperin, J.-C. Latombe, and R. Motwani. Dynamic maintenance of kinematic structures. In J.-P. Laumond and M. Overmars, editors, Algorithms for Robotic Motion and Manipulation, pages 155-170. A. K. Peters, Boston, MA, 1997.
    • (1997) Algorithms for Robotic Motion and Manipulation , pp. 155-170
    • Halperin, D.1    Latombe, J.-C.2    Motwani, R.3
  • 58
    • 0030644878 scopus 로고    scopus 로고
    • A perturbation scheme for spherical arrangements with application to molecular modeling
    • Nice
    • D. Halperin and C. Shelton. A perturbation scheme for spherical arrangements with application to molecular modeling. In Proceedings of the ACM Conference on Computational Geometry, pages 183-192, Nice, 1997.
    • (1997) Proceedings of the ACM Conference on Computational Geometry , pp. 183-192
    • Halperin, D.1    Shelton, C.2
  • 61
    • 0026310932 scopus 로고
    • Soft docking: Matching of molecular surface cubes
    • F. Jiang and S. H. Kim. Soft docking: matching of molecular surface cubes. Journal of Molecular Biology, 219:79-102, 1991.
    • (1991) Journal of Molecular Biology , vol.219 , pp. 79-102
    • Jiang, F.1    Kim, S.H.2
  • 62
    • 0029444383 scopus 로고
    • A genetic algorithm for flexible molecular overlay and pharmacophore elucidation
    • G. Jones, R. C. Glen, and P. Willett. A genetic algorithm for flexible molecular overlay and pharmacophore elucidation. Journal of Computer-Aided Molecular Design, 9:532-549, 1995.
    • (1995) Journal of Computer-Aided Molecular Design , vol.9 , pp. 532-549
    • Jones, G.1    Glen, R.C.2    Willett, P.3
  • 64
    • 0026517610 scopus 로고
    • A robust and efficient automated docking algorithm for molecular recognition
    • N. Kasinos, G. A. Lilley, N. Subbarao, and I. Haneef. A robust and efficient automated docking algorithm for molecular recognition. Protein Engineering, 5:69-75, 1992.
    • (1992) Protein Engineering , vol.5 , pp. 69-75
    • Kasinos, N.1    Lilley, G.A.2    Subbarao, N.3    Haneef, I.4
  • 67
    • 0042776904 scopus 로고    scopus 로고
    • Geometry and the discovery of new ligands
    • J.-P. Laumond and M. Overmars, editors, A. K. Peters, Boston, MA
    • L. E. Kavraki. Geometry and the discovery of new ligands. In J.-P. Laumond and M. Overmars, editors, Algorithms for Robotic Motion and Manipulation, pages 435-448. A. K. Peters, Boston, MA, 1997.
    • (1997) Algorithms for Robotic Motion and Manipulation , pp. 435-448
    • Kavraki, L.E.1
  • 69
    • 0347781165 scopus 로고
    • Approximation Algorithms for the Largest Common Set
    • Stanford University, Stanford, CA
    • S. Khanna, R. Motwani, and F. F. Yao. Approximation Algorithms for the Largest Common Set. Technical Report STAN-CS-95-1545, Stanford University, Stanford, CA, 1995.
    • (1995) Technical Report STAN-CS-95-1545
    • Khanna, S.1    Motwani, R.2    Yao, F.F.3
  • 70
    • 0028522365 scopus 로고
    • A fast and efficient method to generate biologically relevant conformations
    • G. Klebe and T. Metzener. A fast and efficient method to generate biologically relevant conformations. Journal of Computer-Aided Molecular Design, 8:583-606, 1994.
    • (1994) Journal of Computer-Aided Molecular Design , vol.8 , pp. 583-606
    • Klebe, G.1    Metzener, T.2
  • 71
    • 84950303207 scopus 로고    scopus 로고
    • Structure correlation and ligand/receptor interactions
    • H. B. Burgi and J. Dunitz, editors, VCH, Weiheim
    • R. Klebe. Structure correlation and ligand/receptor interactions. In H. B. Burgi and J. Dunitz, editors, Structure Correlation, pages 543-561. VCH, Weiheim, 1996.
    • (1996) Structure Correlation , pp. 543-561
    • Klebe, R.1
  • 75
    • 84986533794 scopus 로고
    • Algorithms for calculating excluded volume and its derivatives as a function of molecular conformation and their use in energy minimization
    • C. Kundrot, J. Ponder, and F. Richards. Algorithms for calculating excluded volume and its derivatives as a function of molecular conformation and their use in energy minimization. Journal of Computational Chemistry, 12:402-409, 1991.
    • (1991) Journal of Computational Chemistry , vol.12 , pp. 402-409
    • Kundrot, C.1    Ponder, J.2    Richards, F.3
  • 78
    • 0026570977 scopus 로고
    • CLIX: A search algorithm for finding novel ligands capable of binding proteins of known three-dimensional structure
    • M. Lawrence and P. Davis. CLIX: a search algorithm for finding novel ligands capable of binding proteins of known three-dimensional structure. Proteins, 12:31-41, 1992.
    • (1992) Proteins , vol.12 , pp. 31-41
    • Lawrence, M.1    Davis, P.2
  • 79
    • 0002015005 scopus 로고
    • A survey of methods for searching the conformational space of small and medium sized molecules
    • K. Lipkowitz and D. Boyd, editors, VCH, Weiheim
    • A. Leach. A survey of methods for searching the conformational space of small and medium sized molecules. In K. Lipkowitz and D. Boyd, editors, Reviews in Computational Chemistry, volume 2, pages 1-47. VCH, Weiheim, 1991.
    • (1991) Reviews in Computational Chemistry , vol.2 , pp. 1-47
    • Leach, A.1
  • 80
    • 0028429969 scopus 로고
    • An algorithm to directly identify a molecule's most different conformations
    • A. Leach. An algorithm to directly identify a molecule's most different conformations. Journal of Chemical Information and Computer Science, 34:661-670, 1994.
    • (1994) Journal of Chemical Information and Computer Science , vol.34 , pp. 661-670
    • Leach, A.1
  • 81
    • 84986467005 scopus 로고
    • Conformational analysis of flexible ligands in macromolecular receptor sites
    • A. Leach and I. Kuntz. Conformational analysis of flexible ligands in macromolecular receptor sites. Journal of Conformational Chemistry, 13:730-748, 1992.
    • (1992) Journal of Conformational Chemistry , vol.13 , pp. 730-748
    • Leach, A.1    Kuntz, I.2
  • 82
    • 0015222647 scopus 로고
    • The interpretation of protein structures: Estimation of static accessibility
    • B. Lee and F. Richards. The interpretation of protein structures: estimation of static accessibility. Journal of Molecular Biology, 55:379-400, 1971.
    • (1971) Journal of Molecular Biology , vol.55 , pp. 379-400
    • Lee, B.1    Richards, F.2
  • 87
    • 84988075077 scopus 로고
    • The multiple minimum problem in molecular modeling: Tree searching internal coordinate conformational space
    • M. Lipton and W. Still. The multiple minimum problem in molecular modeling: tree searching internal coordinate conformational space. Journal of Computational Chemistry, 9(4):343-355, 1988.
    • (1988) Journal of Computational Chemistry , vol.9 , Issue.4 , pp. 343-355
    • Lipton, M.1    Still, W.2
  • 88
    • 84862582328 scopus 로고
    • Computer simulation of biomolecular systems using molecular dynamics and free energy perturbation methods
    • K. Lipkowitz and D. B. Boyd, editors, VCH, Weiheim
    • T. Lybrand. Computer simulation of biomolecular systems using molecular dynamics and free energy perturbation methods. In K. Lipkowitz and D. B. Boyd, editors, Reviews in Computational Chemistry, volume 1, pages 295-320. VCH, Weiheim, 1990.
    • (1990) Reviews in Computational Chemistry , vol.1 , pp. 295-320
    • Lybrand, T.1
  • 91
    • 0027548454 scopus 로고
    • A fast new approach to pharmacophore mapping and its application to dopaminergic and benzodiazepine agonists
    • Y. Martin, M. Bures, E. Danaher, J. DeLazzer, and I. Lico. A fast new approach to pharmacophore mapping and its application to dopaminergic and benzodiazepine agonists. In Journal of Computer-Aided Molecular Design, 7:83-102, 1993.
    • (1993) Journal of Computer-Aided Molecular Design , vol.7 , pp. 83-102
    • Martin, Y.1    Bures, M.2    Danaher, E.3    DeLazzer, J.4    Lico, I.5
  • 92
    • 85050542952 scopus 로고
    • Searching databases of three-dimensional structures
    • K. Lipkowitz and D. B. Boyd, editors, VCH, Weiheim
    • Y. C. Martin, M. G. Bures, and P. Willett. Searching databases of three-dimensional structures. In K. Lipkowitz and D. B. Boyd, editors, Reviews in Computational Chemistry, volume 1, pages 213-256. VCH, Weiheim, 1990.
    • (1990) Reviews in Computational Chemistry , vol.1 , pp. 213-256
    • Martin, Y.C.1    Bures, M.G.2    Willett, P.3
  • 95
    • 85050517685 scopus 로고
    • Molecular surfaces
    • K. Lipkowitz and D. B. Boyd, editors, VCH, Weiheim
    • P. G. Mezey. Molecular surfaces. In K. Lipkowitz and D. B. Boyd, editors, Reviews in Computational Chemistry, volume 1, pages 265-289. VCH, Weiheim, 1990.
    • (1990) Reviews in Computational Chemistry , vol.1 , pp. 265-289
    • Mezey, P.G.1
  • 96
    • 0028412035 scopus 로고
    • Flog: A system to select "quasi-flexible" ligands complementary to a receptor of known three-dimensional structure
    • M. Miller, S. Kearsley, D. Underwood, and R. Sheridan. Flog: a system to select "quasi-flexible" ligands complementary to a receptor of known three-dimensional structure. Journal of Computer-Aided Molecular Design, 8:153-174, 1994.
    • (1994) Journal of Computer-Aided Molecular Design , vol.8 , pp. 153-174
    • Miller, M.1    Kearsley, S.2    Underwood, D.3    Sheridan, R.4
  • 97
    • 0027321958 scopus 로고
    • Absolute and relative binding free energy calcuations of the interaction of biotin and its analogs with streptavidin using molecular dynamics/free energy perturbation approaches
    • S. Miyamoto and P. A. Kollman. Absolute and relative binding free energy calcuations of the interaction of biotin and its analogs with streptavidin using molecular dynamics/free energy perturbation approaches. Proteins: Structure, Function and Genetics, 16:226-245, 1993.
    • (1993) Proteins: Structure, Function and Genetics , vol.16 , pp. 226-245
    • Miyamoto, S.1    Kollman, P.A.2
  • 98
    • 0001911570 scopus 로고
    • Calculation of scattering curves for macromolecules in solution and comparison with results of methods using effective atomic scattering factors
    • J. Muller. Calculation of scattering curves for macromolecules in solution and comparison with results of methods using effective atomic scattering factors. Journal of Applied Crystalography, 16:74-82, 1983.
    • (1983) Journal of Applied Crystalography , vol.16 , pp. 74-82
    • Muller, J.1
  • 100
    • 0028079323 scopus 로고
    • Molecular surface recognition by a computer-based technique
    • R. Norel, D. Fischer, H. Wolfson, and R. Nussinov. Molecular surface recognition by a computer-based technique. Protein Engineering, 7(1):39-46, 1994.
    • (1994) Protein Engineering , vol.7 , Issue.1 , pp. 39-46
    • Norel, R.1    Fischer, D.2    Wolfson, H.3    Nussinov, R.4
  • 103
    • 0027584612 scopus 로고
    • An exploration of a novel strategy for superposing several flexible molecules
    • T. D. Perkins and P. M. Dean. An exploration of a novel strategy for superposing several flexible molecules. Journal of Computer-Aided Molecular Design, 7(2):155-172, 1993.
    • (1993) Journal of Computer-Aided Molecular Design , vol.7 , Issue.2 , pp. 155-172
    • Perkins, T.D.1    Dean, P.M.2
  • 104
    • 0029440003 scopus 로고
    • Molecular surface-volume and property matching to superpose flexible dissimilar molecules
    • T. D. Perkins, J. E. Mills, and P. M. Dean. Molecular surface-volume and property matching to superpose flexible dissimilar molecules. Journal of Computer-Aided Molecular Design, 9(6):479-490, 1995.
    • (1995) Journal of Computer-Aided Molecular Design , vol.9 , Issue.6 , pp. 479-490
    • Perkins, T.D.1    Mills, J.E.2    Dean, P.M.3
  • 106
    • 0029935202 scopus 로고    scopus 로고
    • The automated search for ligand binding sites in proteins of known three-dimensional structure using only geometric criteria
    • K. P. Peters, J. Fauck, and C. Frommel. The automated search for ligand binding sites in proteins of known three-dimensional structure using only geometric criteria. Journal of Molecular Biology, 256:201-213, 1996.
    • (1996) Journal of Molecular Biology , vol.256 , pp. 201-213
    • Peters, K.P.1    Fauck, J.2    Frommel, C.3
  • 110
    • 0015977588 scopus 로고
    • The interpretation of protein structures: Total volume, group volume distributions and packing density
    • F. Richards. The interpretation of protein structures: total volume, group volume distributions and packing density. Journal of Molecular Biology, 82:1-14, 1974.
    • (1974) Journal of Molecular Biology , vol.82 , pp. 1-14
    • Richards, F.1
  • 116
    • 11244278220 scopus 로고    scopus 로고
    • St. Louis, MO
    • Tripos. UNITY. St. Louis, MO.
    • UNITY
  • 118
    • 0030055657 scopus 로고    scopus 로고
    • Exploring the energy landscapes of molecular recognition by a genetic algorithm: Analysis of the requirements for robust docking of hiv-1 protease and fkbp-12 complexes
    • G. M. Verkhivker, P. A. Rejto, D. K. Gehlhaar, and S. T. Freer. Exploring the energy landscapes of molecular recognition by a genetic algorithm: analysis of the requirements for robust docking of hiv-1 protease and fkbp-12 complexes. Proteins, 25:342-353, 1996.
    • (1996) Proteins , vol.25 , pp. 342-353
    • Verkhivker, G.M.1    Rejto, P.A.2    Gehlhaar, D.K.3    Freer, S.T.4
  • 119
    • 84986519265 scopus 로고
    • A vectorized algorithm for calculating the accessible surface area of macromolecules
    • H. Wang and C. Levinthal. A vectorized algorithm for calculating the accessible surface area of macromolecules. Journal of Computational Chemistry, 12:868-871, 1991.
    • (1991) Journal of Computational Chemistry , vol.12 , pp. 868-871
    • Wang, H.1    Levinthal, C.2
  • 120
    • 0030154893 scopus 로고    scopus 로고
    • Hammerhead: Fast fully automated docking of flexible ligands to protein binding sites
    • W. Welsh, J. Ruppert, and A. Jain. Hammerhead: fast fully automated docking of flexible ligands to protein binding sites. Chemistry and Biology, 3:449-462, 1996.
    • (1996) Chemistry and Biology , vol.3 , pp. 449-462
    • Welsh, W.1    Ruppert, J.2    Jain, A.3
  • 121
    • 0027478912 scopus 로고
    • Peptidomimetics derived from natural products
    • R. A. Wiley and D. H. Rich. Peptidomimetics derived from natural products. Medicinal Research Reviews, 13:327-384, 1993.
    • (1993) Medicinal Research Reviews , vol.13 , pp. 327-384
    • Wiley, R.A.1    Rich, D.H.2
  • 122
    • 0029363396 scopus 로고
    • Searching for pharmacophoric patterns in databases of three-dimensional chemical structures
    • P. Willett. Searching for pharmacophoric patterns in databases of three-dimensional chemical structures. Journal of Molecular Recognition, 8:290-303, 1995.
    • (1995) Journal of Molecular Recognition , vol.8 , pp. 290-303
    • Willett, P.1


* 이 정보는 Elsevier사의 SCOPUS DB에서 KISTI가 분석하여 추출한 것입니다.