Similarity calculations using two-dimensional molecular representations

Journal of Chemical Information and Computer Sciences

Volumn 41, Issue 2, 2001, Pages 330337-

  Allen, Benjamin C P ^a   Grant, Guy H ^a   Graham Richards, W ^a  

^a UNIVERSITY OF OXFORD   (United Kingdom)

Author keywords

[No Author keywords available]

Indexed keywords

EID: 15744371929     PISSN: 00952338     EISSN: None     Source Type: Journal    
DOI: None     Document Type: Article

References (23)

1. Good, A. C.; Richards, W. G. Explicit Calculation of 3D molecular similarity. Perspectives Drug Discovery Design 1998, 9-11, 321-338.
2. Leyda, L.; Carbo, R.; Arnau, M. An electron density measure of the similarity between two compounds. Intl. J. Quantum Chem. 1980, 17, 1185-1189.
3. Good, A. C.; So, S.; Richards, W. G. Structure-activity relationships from molecular similarity matrices. J. Med. Chem. 1993, 36, 433-438.
4. Sammon, J. S. A nonlinear mapping for data stucture analysis. IEEE Trans. Computers 1969, C-18(5), 401-409.
5. Cooley, W.; Lohnes, P. Mulrivariate Data Analysis; Wiley: New York, 1971.
6. Barlow, T. W.; Robinson, D. D.; Richards, W. G. Reduced dimensional representations of molecular structure. J. Chem. Inf. Comput. Sci. 1997, 37(5), 939-942.
7. Kohonen, T. Self-organised formation of topologically correct feature maps. Biological Cybernetics 1982, 43, 59-62.
8. Rudolph, C.; Sadowski, J.; Gasteiger J.; Li, X.; Zupan, J. Representation of molecular electrostatic potentials by topological feature maps. J. Am. Chem. Soc. 1994, 116, 4608-4620.
9. Barlow, T. W. Self-organising maps and molecular similarity. J. Mol. Graph. 1995, 13(1), 24-27.
10. Barlow, T. W.; Richards, W. G. A novel representation of protein structure. J. Mol. Graph, 1995, 13(6), 373.
11. Barlow, T. W.; Robinson, D. D.; Richards, W. G. The utilization of reduced dimensional representations of molecular structure for rapid molecular similarity calculations. J. Chem. Inf. Comput. Sci. 1997, 37(5), 943-950.
12. Lyne, P. D.; Robinson, D. D.; Richards, W. G. Alignment of 3d-structures by the method of 2d-projections. J. Chem. Inf. Comput. Sci. 1999, 39(3), 594-600.
13. Barlow, T. W. Reduced Dimensionality in Molecular Representation. Ph.D. Thesis, Oxford, 1996.
14. Kangas, J.; Kohonen, T.; Hynninen, J.; Laaksonen, J. SOM_PAK: The Self-Organising Map Program Package; Technical Report A30; Helsinki University of Technology: 1996.
15. Good, A. C.; Richards, W. G. Rapid evaluation of shape similarity using Gaussian functions. J. Chem. Inf. Comput. Sci. 1993, 33(1), 112-116.
16. A. S. P. Automated Similarity Package. V3.11 Release Notes; Oxford Molecular Limited: The Magdalen Centre, Oxford Science Park, Sandford on Thames, Oxford OX4 4GA, United Kingdom.
17. T. S. A. R. Tools for Structure Activity Relationships. Reference Guide 3.2; Oxford Molecular Limited: The Magdalen Centre, Oxford Science Park, Sandford on Thames, Oxford OX4 4GA, United Kingdom.
18. Zupan, J.; Gasteiger, J. Neural Networks for Chemists; VCH Publishers: 1993.
19. Zell, A. et al. Stuttgart Neural Network Simulator. Users Manual Version 4.2; University of Stuttgart, Institute for Parallel and Distributed High Performance Systems, and Unversity of Tubingen, Wihelm-Schickard-Institute for Computer Science.
20. Harper, W. M. Statistics; Pitman Publishing: 1991; Chapter 14, pp 172-173.
21. Hall, L. H.; Kier, L. B. The molecular connectivity chi indexes and kappa shape indexes in structure-property modeling. In Reviews in Computational Chemistry; Lipkowitz, K. B., Boyd, D. B., Eds.; 1992; Chapter 9, p 367
22. Wiener, H. Correlation of heats of isomerisation, and differences in heats of vapourisation of isomers, among the paraffin hydrocarbons. J. Am. Chem. Soc. 1947, 69, 2636.
23. Debnath, A. K. Three-dimensional quantitative structure analysis relationship study on cyclic urea derivatives as hiv-1 protease inhibitors: Applications of comparative molecular field analysis. J. Med. Chem. 1999, 42, 249-259.