Balaban index qsar software

The obtained qsar model for antimycobacterial activity demonstrates the significance of balaban index for substituent 2 of pa. Some of the specific topological indices used in research are balaban j index, wiener index, harary index etc. Weiner index, various randic indices, different molecular connectivity indices, balaban and different balaban type parameters, several qsar models were built to estimate the soil sorption coefficients log k oc of substituted anilines and phenols. The use of the balaban index and the electropy index for correlations with. Spci knowledgemining tool to retrieve sar from chemical datasets based on structural and physicochemical interpretation of qsar models sirms simple tool for generation of 2d sirms descriptors for single compounds, mixtures, quasimixtures and chemical reactions. Furthermore, using the combination of the balaban index j with the firstorder randic connectivity index 1. Page 85 a qsar study investigating the potential antihiv1 effect of some acyclovir and ganciclovir analogs anna maria almerico, marco tutone, and antonino lauria dipartimento farmacochimico tossicologico e biologico, universita di palermo, via archirafi 32, 90123 palermo email. Devillers j and balaban a t 1999 topological indices and related descriptors in qsar and qspr singapore. Another index belonging to this class is the piindex19 defined by.

Page 66 general papers arkivoc 2007 xv 6681 qsar analysis of some phthalimide analogues based inhibitors of hiv1 integrase ruchi bansal,a, c. Wiener randic information content molecular connectivity electrotopological state biodescriptors inverse qsar software. The regression analysis has shown that even in monoparametric regression this index gave excellent results. Qsar study on benzenesulphonamide carbonic anhydrase inhibitors has been made using the most discriminatory balaban index j. Based on various topological molecular descriptors, viz. Topological indices and related descriptors in qsar and qspr devillers, james, balaban, alexandru t on. Character of graphs with extremal balaban index match. S i distance sums calculated as the sums over the rows or columns of the topological distance matrix of the molecule, d. Qsar model for toxicokinetics, transfer index ti 1. Mathematical aspects of balaban index match communications. Sep 20, 2017 topological index can be defined as a numerical invariant of a molecular graph. Qsar analysis of some phthalimide analogues based inhibitors. In the fields of chemical graph theory, molecular topology, and mathematical chemistry, a topological index also known as a connectivity index is a type of a molecular descriptor that is calculated based on the molecular graph of a chemical compound. Quantitative structure activity relationship and drug design.

Resourceschemdeschemdeschemdesmolecular descriptors. Feb 15, 2004 qsar study on benzenesulphonamide carbonic anhydrase inhibitors has been made using the most discriminatory balaban index j. Karthikeyan,b, n s hari narayana moorthy,b and piyush trivedi b, a department of pharmacy, shri g. May 25, 2017 qsar study on benzenesulphonamide carbonic anhydrase inhibitors. Institute of technology and science, 23, park road, indore452003, madhya pradesh, india b school of pharmaceutical sciences, rajiv gandhi. Development of qsar model of substituted benzene sulphonamide. Topological indices and related descriptors in qsar and qspar. There are three keys to the success of any qsar model building exercise. We have attempted to develop quantitative structure activity relationship qsar to predict cardiotonic activity of cardioselective. Index of refraction ior the index of refraction ior of a medium is the ratio of the speed of light in vacuum to its velocity in the medium. Main types of molecular descriptors used in qsar constitutional descriptors molecular weight counts of atoms and bonds counts of rings topological descriptors weiner index w balaban index j xu index xu first zagreb index zm 1 second zagreb index zm 2 connectivity indices. Build data matrices and prediction reports once you have done your assessment with the toolbox, it is time to share the results with your colleagues, customers or regulators. The oecd qsar toolbox is software designed to support hazard assessment of chemicals as well as to increase mechanistic and other knowledge on chemical substances in a costefficient way.

Balaban, danail bonchev, jacquesemile dubois were doing pioneering research in this field. A qsar analysis has been carried out on the toxicities of 40 monosubstituted nitrobenzenes using recently introduced pi and sz indices, as well as older molecular redundancy mri and balaban indices j. Geometrical descriptors 3dwiener index, 3d balaban index, 3dharary index average geometric distance degree, dd index, average distancedistance degree gravitational index g1, gravitational index g2 bondrestricted, radius of gyration mass weighted, span r, average span r. Balaban index, the main subject of this paper, is a distancebased topological index. However, using the combination of the balaban index j with the randic index and an indicator parameters, tremendous improvement in the statistics is observed. Qsar comparative study of wiener descriptors for weighted molecular graphs. The use of the balaban index and the electropy index for correlations with toxicity of ethers on mice. The physicochemical parameters such as density d, surface tension st and index of refraction ior used as steric parameters were calculated by acd lab chem sketch acdlab software, balaban index j dragon software is a topological parameter calculated by dragon software.

The qsar toolbox incorporates a series of external qsar models that can be run when needed. Qsar models structureactivity relationship sar and quantitative structureactivity relationship qsar models collectively referred to as qsars are mathematical models that can be used to predict the physicochemical, biological and environmental fate properties of compounds from the knowledge of their chemical structure. Databases and qsar for cancer research adeel malik, hemajit singh, munazah andrabi, syed akhtar husain, and shandar ahmad cancer informatics 2006 10. Fourth generation detour matrixbased topological indices for qsar qspr 339 topological information in a graph, g, than other tis derived only from the adjacency or the distance matrix, e. Ivanciuc vertex and edgeweighted molecular graphs and derived structural descriptors o. S i distance sums calculated as the sums over the rows or columns of the topological distance matrix of the molecule, d references. In centric graph indices, the concept of graph centre is based on molecular topological distances.

Qsar study on benzene sulphonamide carbonic anhydrase inhibitors has been made using the most discriminatory balaban index j. Fourth generation detour matrixbased topological indices for. Databases and qsar for cancer research adeel malik, hemajit. Pmapper tool for generation of 3d pharmacophore hashes. Total qsar study on phenyl acridine derivatives in reference. Use of qsar global models and molecular docking for. Chapter 15 qsprqsar analyses by means of the coral software. Use of the monte carlo method to build up qsprqsar models. An invariant is a quantity that remains constant even after the entity for which it is calculated undergoes transformations. As a freely available computational tool, it promotes the use of assessment methods alternative to animals and minimizes unnecessary animal testing without reducing the safety of human health and environment. The wiener index, randics molecular connectivity index, balabans j index may be.

The balaban index also called j index of a connected graph g is defined as j jg. Inference also can be drawn that the increase in the size of the molecule may increase in the dna binding affinity of studied acridine derivatives. Databases and software for the analysis of mutations in the human p53 gene, the human hprt gene and the lacz. You need a large dataset with the molecular property logp, bp to be modeled.

The hosoya index is the first topological index recognized in chemical graph theory, and it is often referred to as the topological index. In the fields of chemical graph theory, molecular topology, and mathematical chemistry. Index of ideality of correlation and correlation intensity index. The predictive ability of the models is discussed on the basis of crossvalidation method. Topological indices and related descriptors in qsar. Qsar analysis of soil sorption coefficients for polar organic. Devillers historical developement of topologiccal indices a. In this study is represented the relationship between the randic, balaban. The use of the balaban index and the electropy index for correlations with toxicity of. The use of topological indices in qsar and qspr modeling. The descriptor balaban index is a type of topological index that represents extended connectivity and is a good descriptor for the shape of the molecules. Qubilsmidas a highly parallel software for threedimensional molecular descriptor calculations concepts for descriptor calculations and qsar qspr modeling. The superiority of these indices over several other topological indices is critically examined. Where m is the number of edges in a graph g, is the cyclomatic number of g.

All the topological indices used are calculated from the. Other examples include the wiener index, randics molecular connectivity index, balabans j index, 7 and the tau descriptors. The use of the balaban index and the electropy index for. The regression analysis has shown that even in monoparametric. Nofreelunch molecular descriptors in qsar and qspr j. Relationship between topological indices and thermodynamic. Quantitative structure activity relationship qsar studies. Software for calculating various topological indices.

Pdf on jan 1, 1987, ovanes mekenyan and others published applications of topological indices to qsar. Topological indices are numerical parameters of a graph which characterize its topology and are usually graph invariant. Using the autographix software, aouchiche, caporossi and hansen 4. Topological indices and related descriptors in qsar and qspr. A qsar study investigating the potential antihiv1 effect of some acyclovir and ganciclovir analogs anna maria almerico, marco tutone, and antonino lauria dipartimento farmacochimico tossicologico e biologico, universita di palermo, via archirafi 32, 90123 palermo email. Qsprqsar analyses by means of the coral software introduction almost seventy years ago one of the areas of theoretical chemistry named the quantitative structure property activity relationships qsprsqsars was established wiener, 1947, pp.

As a freely available computational tool, it promotes the use of assessment methods alternative to animals and minimizes unnecessary animal testing without. Qsar study on benzenesulphonamide carbonic anhydrase. Computation of topological indices using python program for. Balaban index j average distancesumconnectivity index is defined by 12. Currently, there are a number of commercial and freely available software for calculation of molecular descriptors.

A qsar study investigating the potential antihiv1 effect of. The results have shown that no statistically significant monoparametric qsar models are possible. Some of these were developed mainly or solely for the calculation of molecular descriptors table 2, while others were qsar software which had descriptor calculation as one of their features e. Qsar prediction of toxicity of nitrobenzenes sciencedirect. We have attempted to develop quantitative structure activity relationship qsar to predict cardiotonic activity of cardio selective.