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3D-QSAR in Drug Design: Kubinyi, H., Folkers, G., Martin, Y. C., Eds.; Kluwer: Leiden, 1993-1996; Vols. 1-3. Particularly, Vol. 3: Martin, Y. C. Recent Progress in CoMFA Methodology and Related Techniques.
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20
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0037691354
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note
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Four transition structures (anti S, anti R, syn S, and syn R) are possible for each catalyst. PM3 transition-structure energies correctly predict the sign of the enantioselection in most cases, but quantitative predictions fail in some instances (ref 10f).
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21
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0037691355
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Manuscript in preparation
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For a complete description of this methodology, see: Dixon, S. L.; Lauri, G.; Merz, K. M., Jr. Manuscript in preparation.
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Dixon, S.L.1
Lauri, G.2
Merz K.M., Jr.3
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