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Molecular Modeling and Prediction of Bioactivity (297)
Bibliography

Klebe, G., Böhm, M., Dullweber, F., Grädler, U., Gohlke, H., & Hendlich, M. (2000). Structural and Energetic Aspects of Protein-Ligand Binding in Drug Design. Molecular Modeling and Prediction of Bioactivity, 103–110.

Authors 6
  1. Gerhard Klebe (first)
  2. Markus Böhm (additional)
  3. Frank Dullweber (additional)
  4. Ulrich Grädler (additional)
  5. Holger Gohlke (additional)
  6. Manfred Hendlich (additional)
References 28 Referenced 3
  1. J.M. Lehn, Supramolecular Chemistry — Scope and perspectives. molecules, supramolecules, and molecular devices (Nobel Lecture), Angew. Chem. Int. Ed. Engl. 27: 89 (1988). (10.1002/anie.198800891) / Angew. Chem. Int. Ed. Engl by JM Lehn (1988)
  2. H.J. Böhm, and G. Klebe, What can we learn from molecular recognition in protein-ligand complexes for the design of new drugs, Angew. Chem. Int. Ed. Engt. 35: 2588 (1996). (10.1002/anie.199625881) / Angew. Chem. Int. Ed. Engt by HJ Böhm (1996)
  3. K. Hemm, M. Hendlich, and K. Aberer, Constituting a receptor ligand information base from quality–enriched data, in: Proceedings from the Third International Conference on Intelligent Systems for Molecular Biology, ISBN 0–929280–83–0, 170 (1995). / Proceedings from the Third International Conference on Intelligent Systems for Molecular Biology by K Hemm (1995)
  4. http:\\www.2.ebi.ac.uk:8081/home.html
  5. G. Klebe, The use of composite crystal-field environments in molecular recognition and the de novo design of protein ligands, J. Mol. Biot. 237: 212 (1994). (10.1006/jmbi.1994.1223) / J. Mol. Biot by G Klebe (1994)
  6. G. Klebe: Toward a more efficient handling of conformational flexibility in computer-assisted modelling of drug molecules, Persp. Drug Discov. and Design 3: 85 (1995). (10.1007/BF02174468) / Persp. Drug Discov. and Design by G Klebe (1995)
  7. G. Klebe, T. and Mietzner, A fast and efficient method to generate biologically relevant conformations, J. Comput.-Aided Mal. Design 8: 583 (1994). (10.1007/BF00123667) / J. Comput.-Aided Mal. Design by G Klebe (1994)
  8. F.A. Allen, O. Kennard, and R. Taylor, Systematic analysis of structural data as a research technique in organic chemistry, Ace. Chem. Res. 16: 146 (1983). (10.1021/ar00089a001) / Ace. Chem. Res by FA Allen (1983)
  9. I.J. Bruno, J.C. Cole, J.P.M. Lommerse, R.S. Rowland, R. Taylor, and M. Verdonk, IsoStar: a library of information about nonbonded interactions, J. Comput.-Aided Molecul. 11: 525 (1997). (10.1023/A:1007934413448) / J. Comput.-Aided Molecul by IJ Bruno (1997)
  10. R. Taylor, A. Mullaley, and G.W. Mullier, Use of crystallographic data in searching for isosteric replacements: composite crystal-filed environments of nitro and carbonyl groups, Pestic. Sci., 29: 197 (1990). (10.1002/ps.2780290209) / Pestic. Sci by R Taylor (1990)
  11. H.J. Böhm, The computer program LUDI: a new method for the de novo design of enzyme inhibitors, J. Comput-Aided Mol. Design 6: 61 (1992). (10.1007/BF00124387) / J. Comput-Aided Mol. Design by HJ Böhm (1992)
  12. M. Rarey, B. Kramer, T. Lengauer and G. Klebe, A fast flexible docking method using an incremental construction algorithm. J. Mol. Biol. 261: 470 (1996). (10.1006/jmbi.1996.0477) / J. Mol. Biol by M Rarey (1996)
  13. C. Romier, K. Reuter, D. Suck and R. Ficner, Crystal structure of tRNA-guanine transglycosylase from Zymononas mobilis: RNA modification by base exchange, EMBO J. 15: 2850 (1996). (10.1002/j.1460-2075.1996.tb00646.x) / EMBO J by C Romier (1996)
  14. J.E. Rohde, Selective primary health car: strategies for control of disease in the developing world. XV.Acute diarrhea, Rev. Infect. Dis. 6: 840 (1984). (10.1093/clinids/6.6.840) / Rev. Infect. Dis by JE Rohde (1984)
  15. J.M. Durand, N. Okada, T. Tobe, M. Watari, I. Fukuda, T. Suzuki, N. Nakata, D. Komatsu, M. Yoshikawa and C. Sasakawa, vacC, a virulence-associated chromosomal locus of Shigella flexneri, is homologous to Tgt, a gene encoding tRNA-guanine transglycosylase (Tgt) of Escherichia coli K12, J. Bacterial. 176: 4627 (1994). (10.1128/jb.176.15.4627-4634.1994) / J. Bacterial by JM Durand (1994)
  16. H.J. Böhm, LUDI: rule-based automatic design of new substituent for enzyme inhibitors leads, J. Comput.-Aided Mol. Design 6: 593 (1992). (10.1007/BF00126217) / J. Comput.-Aided Mol. Design by HJ Böhm (1992)
  17. H.J. Böhm, The development of a simple empirical Scoring function to estimate the binding constant for a protein-ligand komplex of known three-dimensional structure, J. Comput-Aided Mol. Design 8: 243 (1994). (10.1007/BF00126743) / J. Comput-Aided Mol. Design by HJ Böhm (1994)
  18. I.D. Kuntz, I.M. Blaney, S.J. Oatley, R.L. Langridge, and E..T. Ferrin, A geometric approach to macromolecular-ligand interactions. J. Mol. Biot 161: 269 (1982). (10.1016/0022-2836(82)90153-X) / J. Mol. Biot by ID Kuntz (1982)
  19. I. Bahar, and R.L. Jernigan, Inter-residue potentials in globular proteins and the dominance of highly specific hydrophilic interactions at close separation, J. Mol. Biol. 266: 195 (1977). (10.1006/jmbi.1996.0758) / J. Mol. Biol by I Bahar (1977)
  20. H. Naghibi, A. Tamura, and J.M. Sturtevant, Significant discrepancies between van’t Hoff and calorimetric enthalpies, Proc. Natl. Arad. Sci. USA 92: 5597 (1995). (10.1073/pnas.92.12.5597) / Proc. Natl. Arad. Sci. USA by H Naghibi (1995)
  21. T. Wisemann, S. Williston, JF. Brandts, and L.N. Lin, Rapid measurement of binding constants and heat of binding using a new titration calorimeter, Anal. Biocheur. 179: 131 (1989). (10.1016/0003-2697(89)90213-3) / Anal. Biocheur by T Wisemann (1989)
  22. D.R. Bundle, and B.W. Sikurskjold, Determination of accurate thermodynamics of binding by titration calorimetry, Methods Enzym. 247: 288 (1994). (10.1016/S0076-6879(94)47022-7) / Methods Enzym by DR Bundle (1994)
  23. K. Hilpert, J. Ackermann, D.W. Banner, A. Gust, K. Gubernator, P. Hadvâry, L. Labler, K. Müller, G. Schmid, T.B. Tschopp, and H. van de Waterbeemd, Design and synthesis of potent and highly selective thrombin inhibitors, J. Med. Chem. 37: 3889 (1994). (10.1021/jm00049a008) / J. Med. Chem by K Hilpert (1994)
  24. M. Reers, R. Koschinsky, G. Dickneite, D. Hoffmann, J. Czech, and W. Stüber, Synthesis and charareterisationof novel thrombin inhibitors based on 4-aminidophenylalanine, J. Enzyme Inhib. 9: 61 (1995). (10.3109/14756369509040681) / J. Enzyme Inhib by M Reers (1995)
  25. G. Klebe, Comparative molecular similarity indices analysis: CoMSIA, Persp. Drug Discov. Design 12: 87 (1998). (10.1023/A:1017025803403) / Persp. Drug Discov. Design by G Klebe (1998)
  26. M. Böhm, J. Stürzebecher, and G. Klebe: 3D-QSAR analysis to elucidate selectivity differences of inhibitors binding to trypsin, thrombin and factor Xa, submitted (1998).
  27. R.D. Cramer III, D.E. Patterson, and J.D. Bunce, Comparative molecular field analysis (CoMFA). 1, effect of shape on binding of steroids to carrier proteins. J. Am. Chem. Soc. 110: 5959 (1988). (10.1021/ja00226a005) / J. Am. Chem. Soc by RD Cramer III (1988)
  28. G. Klebe, U. Abraham and T. Mietzner, Molecular similarity indices in a comparative analysis (CoMSIA) of drug molecules to correlate and predict their biological activity. J. Med. Chem. 37: 4130 (1994). (10.1021/jm00050a010) / J. Med. Chem by G Klebe (1994)
Dates
Type When
Created 13 years, 9 months ago (Nov. 8, 2011, 11:34 p.m.)
Deposited 4 years, 3 months ago (May 1, 2021, 6:47 a.m.)
Indexed 11 months, 3 weeks ago (Sept. 6, 2024, 10:10 a.m.)
Issued 25 years, 7 months ago (Jan. 1, 2000)
Published 25 years, 7 months ago (Jan. 1, 2000)
Published Print 25 years, 7 months ago (Jan. 1, 2000)
Funders 0

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@inbook{Klebe_2000, title={Structural and Energetic Aspects of Protein-Ligand Binding in Drug Design}, ISBN={9781461541417}, url={http://dx.doi.org/10.1007/978-1-4615-4141-7_11}, DOI={10.1007/978-1-4615-4141-7_11}, booktitle={Molecular Modeling and Prediction of Bioactivity}, publisher={Springer US}, author={Klebe, Gerhard and Böhm, Markus and Dullweber, Frank and Grädler, Ulrich and Gohlke, Holger and Hendlich, Manfred}, year={2000}, pages={103–110} }