Rapid Evaluation of Shape Similarity Using Gaussian Functions

Journal of Chemical Information and Computer Sciences

Volumn 33, Issue 1, 1993, Pages 112-116

  Good, A C ^a   Richards, W G ^a  

^a UNIVERSITY OF OXFORD   (United Kingdom)

Author keywords

[No Author keywords available]

Indexed keywords

EID: 33751385180     PISSN: 00952338     EISSN: None     Source Type: Journal    
DOI: 10.1021/ci00011a016     Document Type: Article

References (21)

1. Carbo, R.; Leyda, L.; Arnau, M. An Electron Density Measure of the Similarity between Two Compounds. Int. J. Quantum Chem. 1980, 17, 1185–1189.
2. Carbo, R.; Domingo, L. LCAO-MO Similarity Measures and Taxonomy. Int. J. Quantum Chem. 1987, 32, 517–545.
3. Hodgkin, E. E.; Richards, W. G. Molecular Similarity Based on Electrostatic Potential and Electric Field. Int. J. Quantum Chem. Quantum Biol. Symp. 1987, 14, 105–110.
4. Bowen-Jenkins, P. E.; Richards, W. G. Quantitative Measures of Similarity between Pharmacologically Active Compounds. Int. J. Quantum Chem. 1986, 30, 763–768.
5. Burt, C.; Richards, W. G. Molecular Similarity: The Introduction of Flexible Fitting. J. Comput.-Aided Mol. Des. 1990, 4, 231–238.
6. Burt, C.; Huxley, P.; Richards, W. G. The Application of Molecular Similarity Calculations. J. Comput. Chem. 1990, 11, 1139–1146.
7. Richard, A. M. Quantitative Comparison of Molecular Electrostatic Potentials for Structure-Activity Studies. J. Comput. Chem. 1991, 12 (8), 959–969.
8. Meyer, A. M.; Richards, W. G. Similarity of Molecular Shape. J. Comput.-Aided Mol. Des. 1991, 5, 426–439.
9. Manaut, M.; Sanz, F.; Jose, J.; Milesi, M. Automatic Search for Maximum Similarity between Molecular Electrostatic Potential Distributions. J. Comput.-Aided Mol. Des. 1991, 5, 371–380.
10. Mezey, P. G. Group Theory of Electrostatic Potentials: A Tool for Quantum Chemical Drug Design. Int. J. Quantum Chem. Quantum Biol. Symp. 1986, 12, 113–122.
11. Mezey, P. G. The Shape of Molecular Charge Distributions: Group Theory without Symmetry. J. Comput. Chem. 1987, 8, 462–469.
12. Arteca, G. A.; Jammal, V. B.; Mezey, P. G. Shape Group Studies of Molecular Similarity and Regioselectivity in Chemical Reactions. J. Comput. Chem. 1988, 9, 608–619.
13. Walker, P. D.; Arteca, G. A.; Mezey, P. G. A Complete Shape Group Characterization for Molecular Charge Densities Represented by Gaussian-Type Functions. J. Comput. Chem. 1990, 12, 220–230.
14. Cioslowski, J.; Fleischmann, E. D. Assessing Molecular Similarity from Results of ab Initio Electronic Structure Calculations. J. Am. Chem. Soc. 1991, 113, 64–67.
15. Good, A. C.; Hodgkin, E. E.; Richards, W. G. The Utilization of Gaussian Functions for the Rapid Evaluation of Molecular Similarity. J. Chem. Inf. Comput. Sci. 1992, 32, 188–191.
16. Hodgkin, E. E.; Richards, W. G. A Semi-Empirical Method for Calculating Molecular Similarity. J. Chem. Soc., Chem. Commun. 1986, 1342–1344.
17. Frisch, M. J.; Gordon, M.; Schlegel, H. B.; Raghavachari, K.; Binkley, J. S.; Gonzalez, C.; Defrees, D. J.; Fox, D. J.; Whiteside, R. A.; Seeger, R.; Melius C. F.; Baker, J.; Martin, R.; Kahn, L. R.; Stewart, J. J. P.; Fluder, E. M.; Topiol, S.; Pople, J. A.; Gaussian 88; Gaussian. Inc.: Pittsburgh, PA, 1988.
18. Gill, P. E.; Murray, W. Algorithms for the Solution of Non-linear Least Squares Problems. J. Numer. Anal. 1978, 15, 977–992.
19. Szabo, A.; Ostland, N. S. Modern Quantum Chemistry; Macmillan: New York, 1982; pp 410–412.
20. Neider, J. A.; Mead, R. Simplex Method for Function Minimization Comput. J. 1965, 7, 308–313.
21. Elks, J.; Ganellin, C. R. Chapman and Hall Dictionary of Drugs, Chemical data, structure and bibliography; Cambridge University Press: Cambridge, U.K., 1990.