Structure-property modeling

Chi indices for the various isomers of hexane. (Figure adapted in part from Hall L H and L B Kier 1991. The ir Connectivity Chi Indexes and Kappa Shape Indexes in Structure-property Modeling. In Lipkowitz K B and id (Editors) Reviews in Computational Chemistiy Volume 2. New York, VCH Publishers, pp. 367-422.)... 

LH Hall, LB Kier. The molecular connectivity chi indexes and kappa shape indexes in structure-property modeling. In KB Lipkowitz, DB Boyd, eds. Reviews in Computational Chemistry, Vol. 2. New York VCH, 1991, pp 367-422. 

Hall, L. H., Kier, L. B. Molecular connectivity chi indices for database analysis and structure-property modeling. In Topological Indices and Related Descriptors in QSAR and QSPR, Devillers,... 

Lowell H. Hall and Lemont B. Kier, The Molecular Connectivity Chi Indexes and Kappa Shape Indexes in Structure-Property Modeling. 

Hall LH (1990) In Rouvray DH (ed) Computational aspects of molecular connectivity and its role in structure-property modeling computational chemical graph theory. Nova Science Publishers, New York, NY, chap 8, p 202... 

Hovgaard, L, and Frokjaer, S. Structure-property model for membrane partitioning of oligopeptides./. Med. Chem. 2000, 43,103-113. 

Domine, D., Devillers, J., Chastrette, M., and Karcher, W. (1993). Non-linear mapping for structure-activity and structure-property modeling. J. Chemometrics 7, 227-242. 

Solov ev, V.P., Kireeva, N.V., Tsivadze, A.Yu., Varnek, A. 2006. Structure-property modeling of complexation of strontium cation by organic ligands. J. Struct. Chem. 47 311-325. 

In this work, we have demonstrated that modern QSPR modeling methods are becoming an important tool for computer-aided designs of new metal binders. Further developments depend not only on new data-mining techniques and descriptors applied, but also on the quality of the experimental data used for the training and validation of the models. Thus, both theoretical and experimental chemists should make an effort to build a basis for predictive structure-property modeling that will accelerate the development of target molecules and materials. 

Solov ev, V.P Vamek, A. A. Structure-property modeling of metal binders using molecular fragments. Russ. Chem. Bull. 2004, 53 (7), 1434-1445. 

L. B. Kier and L. H. Hall, Molecular Connectivity in Chemistry and Drug Research, Academic Press, New York, 1976. L. H. Hall and L. B. Kier, in Reviews in Computational Chemistry, K. B. Lipkowitz and D. B. Boyd, Eds., VCH Publishers, New York, 1991, pp. 367-422. The Molecular Connectivity Chi Indexes and Kappa Shape Indexes in Structure-Property Modeling. 

Estimation of Liquid Viscosity of Organic Compounds with a Quantitative Structure-Property Model. 

Hall, L.H. (1990). Computational Aspects of Molecular Connectivity and its Role in Structure-Property Modeling. In Computational Chemical Graph Theory (Rouvray, D.H., ed.). Nova Press, New York (NY), pp. 202-233. 

Ivanciuc, O., Ivanciuc, T, Filip, P.A. and Cabrol-Bass, D. (1999b). Estimation of the Liquid Viscosity of Organic Compounds with a Quantitative Structure-Property Model. J.Chem.Inf.Comput.Sci., 39,515-524. 

Lucic, B., Nikolic, S., Trinajstic, N. and Juretic, D. (1995a). The Structure-Property Models can be Improved Using the Orthogonalized Descriptors. J.Chem.Inf.Comput.Sci.,35,532-538. 

Domine D, Devillers J, Chastrette M, Karcher W. Non-hnear mapping for structure-activity and structure-property modelling. J Chemom 1993 7 227-42. 

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