An Analysis of the Autocorrelation Descriptor for Molecules
作者： Boris Hollas
关键词:
摘要: We discuss properties of the autocorrelation descriptor, a topological descriptor encoding both molecular structure and physico-chemical molecule. introduce two random graph models for molecules show that this may exhibit unwanted correlation properties, making generated data unusable structure–activity relationship studies. This shortcoming can easily be eliminated by centering facilitating subsequent statistical analysis.
springer.com
sci-hub.se 参考文章(11)
J. Devillers, D. Domine, R.S. Boethling, Use of a Backpropagation Neural Network and Auto-correlation Descriptors for Predicting the Biodegradation of Organic Chemicals Neural Networks in QSAR and Drug Design. pp. 65- 82 ,(1996) , 10.1016/B978-012213815-7/50004-2
Uwe Schöning, Johannes Köbler, Jacobo Torán, The Graph Isomorphism Problem: Its Structural Complexity ,(2011)
Lemont B. Kier, Lowell H. Hall, Molecular Connectivity in Structure-Activity Analysis ,(1986)
J. Devillers, D. Domine, Comparison of Reliability of log P Values Calculated from a Group Contribution Approach and from the Autocorrelation Method Sar and Qsar in Environmental Research. ,vol. 7, pp. 195- 232 ,(1997) , 10.1080/10629369708039131
Markus Wagener, Jens Sadowski, Johann Gasteiger, Autocorrelation of Molecular Surface Properties for Modeling Corticosteroid Binding Globulin and Cytosolic Ah Receptor Activity by Neural Networks Journal of the American Chemical Society. ,vol. 117, pp. 7769- 7775 ,(1995) , 10.1021/JA00134A023
Henri Bauknecht, Andreas Zell, Harald Bayer, Paul Levi, Markus Wagener, Jens Sadowski, Johann Gasteiger, Locating Biologically Active Compounds in Medium-Sized Heterogeneous Datasets by Topological Autocorrelation Vectors: Dopamine and Benzodiazepine Agonists Journal of Chemical Information and Computer Sciences. ,vol. 36, pp. 1205- 1213 ,(1996) , 10.1021/CI960346M
Harry Wiener, Structural Determination of Paraffin Boiling Points Journal of the American Chemical Society. ,vol. 69, pp. 17- 20 ,(1947) , 10.1021/JA01193A005
Hugo Kubinyi, QSAR : Hansch analysis and related approaches ,(1993)
Nenad Trinajstic, Chemical Graph Theory Journal of Molecular Structure-theochem. ,vol. 164, pp. 363- 377 ,(1988) , 10.1201/9781315139111
Béla Bollobás, Random Graphs ,(1985)