Descriptor analysis

The general procedure in a QSPR approach consists of three steps structure representation descriptor analysis and model building (see also Chapter X, Section 1.2 of the Handbook). 

Building a QSPR model consists of three steps descriptor calculation, descriptor analysis and optimization, and establishment of a mathematical relationship between descriptors and property. 

Bajorath J (2001) Selected concepts and investigations in compound classification, molecular descriptor analysis and virtual screening. J Chem Inf Comput Sci 41 233... 

Correlation of Stanton, Jure, and Hicks Stanton et al. [19] have developed a combined model and separate models for furanes, tetrahydrofuranes (THFs), and thiophenes. Model development has been based on descriptor analysis with 209 training set compounds. A variety of different structural descriptors has been employed. A fit error of 4.9% for the combined data set, of 5.8% for the furan-THF subset, and of 3.8% for the thiophen subset has been reported for Tb. 

Burello, E., Marion, P., Galland, J.-C., Chamard, A. and Rothenberg, G. (2005) Ligand descriptor analysis in nickel-catalysed hydrocyanation a combined experimental and theoretical study. Adv. Synth. Catal., 347, 803. 

Siclovan, O., Fluorescence spectroscopy and multivariate spectral descriptor analysis for high-throughput multiparameter optimization of polymerization conditions of combinatorial 96-microreactor arrays, J. Comb. Chem. 2003, 5, 8-17. 

We have also undertaken an evaluation of this and other datasets using a simple descriptor analysis as well as readily available substructure alerts or filters (15-17). The GSK, St Jude, and Novartis datasets also have very high failure rates with the Abbott Alerts (18, 19) (75-85%) and Pfizer Lint filters (40-57%) (Fig. 4). A set of 14 US Food and Drug Administration (FDA) approved... 

A similar nine molecular descriptor analysis of the 200 top selling drugs in 2006 (including natural product drugs) and 595 Merck natural products... 

Keywords Molecular Diversity, Descriptor Analysis, Library Design... 

Complete neglect of differential overlap calculations on imidazolium based cations and subsequent molecular descriptor analysis, for example surface areas, were carried out by Studziriska et al. in order to study the hydrophobicity of ILs [29],... 

Under the optimized reaction conditions, the relative importance of variable reaction volume and reaction ratio AIB was confirmed. No significant difference in materials properties was found upon changing of the reaction volume under optimized reaction conditions as illustrated in Figure 5.16/4. In contrast, the variation in ratio AIB had a pronounced effect (see Figure 5.16B) as predicted by the descriptor analysis. 

The results of the molecular descriptor analysis listed in Table 2.4 indicate that AMG517 and sorbic acid do indeed have a molecular complementarity that would promote cocrystal formation. H-bond propensity values calculated for the AMG 517... 

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