The utilization of reduced dimensional representations of molecular structure for rapid molecular similarity calculations

Journal of Chemical Information and Computer Sciences

Volumn 37, Issue 5, 1997, Pages 943-950

  Robinson, Daniel D ^a   Barlow, Thomas W ^a   Richards, W Graham ^a  

^a UNIVERSITY OF OXFORD   (United Kingdom)

Author keywords

[No Author keywords available]

Indexed keywords

CALCULATIONS; COMBINATORIAL MATHEMATICS; DIGITAL IMAGE STORAGE; IMAGE PROCESSING; MOLECULAR ORIENTATION; MOLECULAR STRUCTURE; NUMERICAL METHODS; OPTIMIZATION; SYNTHESIS (CHEMICAL);

COMBINATORIAL CHEMISTRY; INVARIANT MOMENTS; RADIAL INTEGRATION; RADIAL SCANNING; REDUCED DIMENSIONAL REPRESENTATIONS;

COMPUTATIONAL METHODS;

EID: 0031231724     PISSN: 00952338     EISSN: None     Source Type: Journal    
DOI: 10.1021/ci970423t     Document Type: Article

References (12)

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2. Hodgkin, E. E.; Richards, W. G. Molecular Similarity based on Electrostatic Potential and Electric Field. Int. J. Quantum Chem. Quantum Biol. Symp. 1987, 14, 105-100.
3. Meyer, A. M.; Richards W. G. Similarity of Molecular Shape. J. Comput.-Aided Mol. Des. 1991, 5, 426-439.
4. Pratt, W. K. Digital Image Processing, 2nd ed.; Wiley Interscience.
5. Gonzales, R. C.; Woods, R. E. Digital Image Processing; Addison Wesley.
6. Hu, M. K. Visual Pattern Recognition by Moment Invariants. I.R.E. Trans. Inf. Theory. 1962, 179-187. (See also above two references).
7. Papoulis, A. Probability, Random Variables and Stochastic Processes; McGraw-Hill: New York, 1965.
8. Brigham, E. O. The fast fourier transform; Prentice-Hall Inc.: 1974.
9. Cooley, J. W.; Tukey, J. W. An algorithm for machine calculation of complex Fourier series. Math. Comput. 1956, 19, 297-301.
10. Cramer, R. D.; Patterson, D. E.; Bunce, J. D. Comparative Molecular Field Analysis (CoMFA). Effect of Shape on Binding of Steroids to Carrier Proteins. J. Am. Chem. Soc. 1988, 110, 5959-5967.
11. Good, A. C.; So, Sung-Sau; Richards, W. G. Structure Activity Relationships from Molecular Similarity Matrices. J. Med. Chem. 1993, 36, 433-438.
12. ASP (Automated Similarity Package); Oxford Molecular Limited: The Magdalen Centre, Oxford Science Park, Sandford on Thames, Oxford, OX4 4GA, United Kingdom.