Summary
A method of comparing molecules on a quantitative basis which includes the possibility of compounds using their flexibility to achieve matching is described and applied to a series of hypoglycemic and hypolipidemic agents.
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References
Carbo, R., Leyda, L. and Arnau, M., Int. J. Quantum Chem., 17 (1980) 1185.
Hodgkin, E.E. and Richards, W.G., Int. J. Quantum Chem. Quantum Biol. Symp., 14 (1987) 105.
A.S.P. (Automatic Similarity Package), Oxford Molecular, Terrapin House, South Parks Road, Oxford OX1 3UB, U.K.
Burt, C., Huxley, P. and Richards, W.G., J. Comput. Chem., in press.
Nelder, J.A. and Mead, R., Comput. J., 7 (1965) 308
Allinger, N.L. and Yuh, Y.H., MM2, Q.C.P.E. 395, Indiana University Chemistry Department, Bloomington, IN, U.S.A.
Takashi, S., Katsutoshi, M., Hiroyuki, T., Yasuo, S., Takeshi, F. and Yutaka, K., Chem. Pharm. Bull., 30 (10) (1982) 3563.
CHEMX, Chemical Design Ltd., Unit 12, 7 Westway, Oxford OX2 0JB, U.K.
Dewar, M.J.S. and Stewart, J.J.P., Q.C.P.E. Bull., 6 (1986) 24, OCPE 506, AMPAC.
Dewar, M.J.S., Zoebisch, E.G., Healy, E.P. and Stewart, J.J.P., J. Am. Chem. Soc., 107 (1985) 3902.
Mulliken, R.S., J. Chem. Phys., 23 (1955) 1833.
Stewart, J.J.P., J. Comput. Chem., 10 (1989) 209, 221.
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Burt, C., Richards, W.G. Molecular similarity: The introduction of flexible fitting. J Computer-Aided Mol Des 4, 231–238 (1990). https://doi.org/10.1007/BF00125012
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DOI: https://doi.org/10.1007/BF00125012