Search results for "Topological index"
showing 10 items of 14 documents
Prediction and Discrimination of Pharmacological Activity by Using Artificial Neural Networks
2003
The design of new medical drugs is a very complex process in which combinatorial chemistry techniques are used. For this reason, it is very useful to have tools to predict and to discriminate the pharmacological activity of a given molecular compound so that the laboratory experiments can be directed to those molecule groups in which there is a high probability of finding new compounds with the desired properties. This work presents an application of Artificial Neural Networks to the problem of discriminating and predicting pharmacological characteristics of a molecular compound from its topological properties. A large amount of different configurations are tested, yielding very good perfor…
On a topological interpretation of electronic and vibrational molecular energies
1998
Abstract A relationship between Randic's connectivity index and various quantum mechanical parameters derived from the Huckel Molecular Orbital (HMO) approach is demonstrated. When applied to conjugated hydrocarbons, this index represents the measure of the global π electron molecular energy and, therefore, of the resonance energy. Moreover, the development of the procedure, allows the introduction of a new definition of the bond order which, in turn, makes possible a better prediction not only for bond lengths of naphtalene but also for the resonance integral and conjugation energy for butadiene. Also, a corrected value for the Randic index is deduced, which allows for the reduction of the…
Some Relationships between Molecular Energy-Topology and Symmetry
2001
Molecular Topology (M.T.) has demonstrated its efficiency in the prediction of many experimental parameters. The application of the topological indices to the prediction of pharmacological properties, and, above all, to its inverse problem, the drug design, is particularly interesting [1,2]. Several attempts to explain the reasons of such efficiency have been carried out [3,4]. So far, we are not close to a definitive answer.
Fractal Dimension of Transdermal-Delivery Drug Models: 4-Alkylanilines
2008
Abstract The pathways that exist in porous membranes used to deliver drugs form fractal percolating paths. For a homologous series of 4-alkylanilines, the fractal dimension D is calculated as a model for transdermal-delivery drugs. Program TOPO is used for the calculation of the solvent-accessible surface AS, which is denoted by the centre of a probe, which is allowed to roll on the outside while maintaining contact with the bare molecular surface S. AS depends on the probe radius R. For 4-alkylanilines, the quadrupole moment Θ is doubled. The hydrophobic contribution to AS is doubled while its hydrophilic part remains constant. D increases 11%. Geometric descriptor and topological index re…
Assessment of the interpretability of data mining for the spatial modelling of water erosion using game theory
2021
Abstract This study undertook a comprehensive application of 15 data mining (DM) models, most of which have, thus far, not been commonly used in environmental sciences, to predict land susceptibility to water erosion hazard in the Kahorestan catchment, southern Iran. The DM models were BGLM, BGAM, Cforest, CITree, GAMS, LRSS, NCPQR, PLS, PLSGLM, QR, RLM, SGB, SVM, BCART and BTR. We identified 18 factors usually considered as key controls for water erosion, comprising 10 factors extracted from a digital elevation model (DEM), three indices extracted from Landsat 8 images, a sediment connectivity index (SCI) and three other intrinsic factors. Three indicators consisting of MAE, MBE, RMSE, and…
TOMOCOMD-CARDD descriptors-based virtual screening of tyrosinase inhibitors: evaluation of different classification model combinations using bond-bas…
2006
Abstract A new set of bond-level molecular descriptors (bond-based linear indices) are used here in QSAR (quantitative structure–activity relationship) studies of tyrosinase inhibitors, for finding functions that discriminate between the tyrosinase inhibitor compounds and inactive ones. A database of 246 compounds was collected for this study; all organic chemicals were reported as tyrosinase inhibitors; they had great structural diversity. This dataset can be considered as a helpful tool, not only for theoretical chemists but also for other researchers in this area. The set used as inactive has 412 drugs with other clinical uses. Twelve LDA-based QSAR models were obtained, the first six us…
Non-stochastic quadratic fingerprints and LDA-based QSAR models in hit and lead generation through virtual screening: theoretical and experimental as…
2005
In order to explore the ability of non-stochastic quadratic indices to encode chemical information in antimalarials, four quantitative models for the discrimination of compounds having this property were generated and statistically compared. Accuracies of 90.2% and 83.3% for the training and test sets, respectively, were observed for the best of all the models, which included non-stochastic quadratic fingerprints weighted with Pauling electronegativities. With a comparative purpose and as a second validation experiment, an exercise of virtual screening of 65 already-reported antimalarials was carried out. Finally, 17 new compounds were classified as either active/inactive ones and experimen…
Chemistry Explained by Topology: An Alternative Approach
2011
Molecular topology can be considered an application of graph theory in which the molecular structure is characterized through a set of graph-theoretical descriptors called topological indices. Molecular topology has found applications in many different fields, particularly in biology, chemistry, and pharmacology. The first topological index was introduced by H. Wiener in 1947 [1]. Although its very first application was the prediction of the boiling points of the alkanes, the Wiener index has demonstrated since then a predictive capability far beyond that. Along with the Wiener index, in this paper we focus on a few pioneering topological indices, just to illustrate the connection between p…
Atom-based 3D-chiral quadratic indices. Part 2: prediction of the corticosteroid-binding globulinbinding affinity of the 31 benchmark steroids data s…
2005
A quantitative structure-activity relationship (QSAR) study to predict the relative affinities of the steroid 'benchmark' data set to the corticosteroid-binding globulin (CBG) is described. It is shown that the 3D-chiral quadratic indices closely correlate with the measured CBG affinity values for the 31 steroids. The calculated descriptors were correlated with biological data through multiple linear regressions. Two statistically significant models were obtained when non-stochastic (R = 0.924 and s = 0.46) as well as stochastic (R = 0.929 and s = 0.46) 3D-chiral quadratic indices were used. A leave-one-out (LOO) approach to model validation is used here; the best results obtained in the cr…
Protein linear indices of the ‘macromolecular pseudograph α-carbon atom adjacency matrix’ in bioinformatics. Part 1: Prediction of protein stability …
2005
Abstract A novel approach to bio-macromolecular design from a linear algebra point of view is introduced. A protein’s total (whole protein) and local (one or more amino acid) linear indices are a new set of bio-macromolecular descriptors of relevance to protein QSAR/QSPR studies. These amino-acid level biochemical descriptors are based on the calculation of linear maps on R n [ f k ( x m i ) : R n → R n ] in canonical basis. These bio-macromolecular indices are calculated from the kth power of the macromolecular pseudograph α-carbon atom adjacency matrix. Total linear indices are linear functional on R n . That is, the kth total linear indices are linear maps from R n to the scalar R [ f k …