Molecular topology. VIII: Centricities in molecular graphs. The mollen algorithm

1992 ◽  
Vol 11 (1) ◽  
pp. 259-270 ◽  
Author(s):  
M. V. Diudea ◽  
D. Horvath ◽  
I. E. Kacso ◽  
O. M. Minailiuc ◽  
B. Parv
Keyword(s):  
Molecular Topology ◽  
Molecular Graphs

Über topologische Räume, welche kovalenten Verbindungen zugeordnet werden können, und ihre Bedeutung für die Chemie

1986 ◽  
Vol 41 (3) ◽  
pp. 560-566
Author(s):  
Oskar E. Polansky
Keyword(s):  
Topological Charge ◽  
Chemical Structure ◽  
Topological Spaces ◽  
Molecular Topology ◽  
Molecular Graphs ◽  
Topological Effect ◽  
Charge Stabilization

Using Hausdorff’s neighbourhood axioms, topological spaces associated with molecular graphs are derived. Their meaning for chemistry is illustrated by topological charge stabilization and the topological effect on MO (TEMO). Finally the role of molecular topology with regard to chemical structure is discussed.

scholarly journals Imbalance-Based Irregularity Molecular Descriptors of Nanostar Dendrimers

Processes ◽  
2019 ◽  
Vol 7 (8) ◽  
pp. 517 ◽  
Author(s):  
Zafar Hussain ◽  
Mobeen Munir ◽  
Shazia Rafique ◽  
Tayyab Hussnain ◽  
Haseeb Ahmad ◽  
...  
Keyword(s):  
Structural Properties ◽  
Molecular Descriptors ◽  
Graphical Analysis ◽  
Central Core ◽  
Molecular Topology ◽  
Molecular Graphs ◽  
Enthalpy And Entropy

Dendrimers are branched organic macromolecules with successive layers of branch units surrounding a central core. The molecular topology and the irregularity of their structure plays a central role in determining structural properties like enthalpy and entropy. Irregularity indices which are based on the imbalance of edges are determined for the molecular graphs associated with some general classes of dendrimers. We also provide graphical analysis of these indices for the above said classes of dendrimers.

Efficacy and Activity Prediction by Molecular Topology of New Drugs Against the Tetranychus urticae Plague

2013 ◽  
Vol 16 (6) ◽  
pp. 473-483 ◽  
Author(s):  
Salvador Mérida ◽  
Santos Fustero ◽  
Vincent M. Villar ◽  
María Gálvez ◽  
Raquel Román ◽  
...  
Keyword(s):  
Tetranychus Urticae ◽  
New Drugs ◽  
Molecular Topology ◽  
Activity Prediction

Molecular Topology and Other Promiscuity Determinants as Predictors of Therapeutic Class - A Theoretical Framework to Guide Drug Repositioning?

2018 ◽  
Vol 18 (13) ◽  
pp. 1110-1122 ◽  
Author(s):  
Juan F. Morales ◽  
Lucas N. Alberca ◽  
Sara Chuguransky ◽  
Mauricio E. Di Ianni ◽  
Alan Talevi ◽  
...  
Keyword(s):  
Molecular Descriptors ◽  
Drug Repositioning ◽  
Drug Repurposing ◽  
Topological Descriptors ◽  
Log P ◽  
Acidity Constant ◽  
Molecular Topology ◽  
Clustering Methods ◽  
Mean Values ◽  
Qsar Models

Much interest has been paid in the last decade on molecular predictors of promiscuity, including molecular weight, log P, molecular complexity, acidity constant and molecular topology, with correlations between promiscuity and those descriptors seemingly being context-dependent. It has been observed that certain therapeutic categories (e.g. mood disorders therapies) display a tendency to include multi-target agents (i.e. selective non-selectivity). Numerous QSAR models based on topological descriptors suggest that the topology of a given drug could be used to infer its therapeutic applications. Here, we have used descriptive statistics to explore the distribution of molecular topology descriptors and other promiscuity predictors across different therapeutic categories. Working with the publicly available ChEMBL database and 14 molecular descriptors, both hierarchical and non-hierchical clustering methods were applied to the descriptors mean values of the therapeutic categories after the refinement of the database (770 drugs grouped into 34 therapeutic categories). On the other hand, another publicly available database (repoDB) was used to retrieve cases of clinically-approved drug repositioning examples that could be classified into the therapeutic categories considered by the aforementioned clusters (111 cases), and the correspondence between the two studies was evaluated. Interestingly, a 3- cluster hierarchical clustering scheme based on only 14 molecular descriptors linked to promiscuity seem to explain up to 82.9% of approved cases of drug repurposing retrieved of repoDB. Therapeutic categories seem to display distinctive molecular patterns, which could be used as a basis for drug screening and drug design campaigns, and to unveil drug repurposing opportunities between particular therapeutic categories.

Higher-Order and Mixed Discrete Derivatives such as a Novel Graph- Theoretical Invariant for Generating New Molecular Descriptors

2019 ◽  
Vol 19 (11) ◽  
pp. 944-956 ◽  
Author(s):  
Oscar Martínez-Santiago ◽  
Yovani Marrero-Ponce ◽  
Ricardo Vivas-Reyes ◽  
Mauricio E.O. Ugarriza ◽  
Elízabeth Hurtado-Rodríguez ◽  
...  
Keyword(s):  
Molecular Descriptors ◽  
3D Qsar ◽  
Higher Order ◽  
Molecular Structures ◽  
Qsar Modeling ◽  
Statistical Parameters ◽  
Molecular Graphs ◽  
New Family ◽  
Mixed Derivatives ◽  
Discrete Derivative

Background: Recently, some authors have defined new molecular descriptors (MDs) based on the use of the Graph Discrete Derivative, known as Graph Derivative Indices (GDI). This new approach about discrete derivatives over various elements from a graph takes as outset the formation of subgraphs. Previously, these definitions were extended into the chemical context (N-tuples) and interpreted in structural/physicalchemical terms as well as applied into the description of several endpoints, with good results. Objective: A generalization of GDIs using the definitions of Higher Order and Mixed Derivative for molecular graphs is proposed as a generalization of the previous works, allowing the generation of a new family of MDs. Methods: An extension of the previously defined GDIs is presented, and for this purpose, the concept of Higher Order Derivatives and Mixed Derivatives is introduced. These novel approaches to obtaining MDs based on the concepts of discrete derivatives (finite difference) of the molecular graphs use the elements of the hypermatrices conceived from 12 different ways (12 events) of fragmenting the molecular structures. The result of applying the higher order and mixed GDIs over any molecular structure allows finding Local Vertex Invariants (LOVIs) for atom-pairs, for atoms-pairs-pairs and so on. All new families of GDIs are implemented in a computational software denominated DIVATI (acronym for Discrete DeriVAtive Type Indices), a module of KeysFinder Framework in TOMOCOMD-CARDD system. Results: QSAR modeling of the biological activity (Log 1/K) of 31 steroids reveals that the GDIs obtained using the higher order and mixed GDIs approaches yield slightly higher performance compared to previously reported approaches based on the duplex, triplex and quadruplex matrix. In fact, the statistical parameters for models obtained with the higher-order and mixed GDI method are superior to those reported in the literature by using other 0-3D QSAR methods. Conclusion: It can be suggested that the higher-order and mixed GDIs, appear as a promissory tool in QSAR/QSPRs, similarity/dissimilarity analysis and virtual screening studies.

Application of Molecular Topology to the Search of Novel NSAIDs: Experimental Validation of Activity

2010 ◽  
Vol 7 (6) ◽  
pp. 438-445 ◽  
Author(s):  
Maria Galvez-Llompart ◽  
Rosa M. Giner ◽  
Maria C. Recio ◽  
Sanzio Candeletti ◽  
Ramon Garcia-Domenech
Keyword(s):  
Experimental Validation ◽  
Molecular Topology

On the Contribution of Molecular Topology to Drug Design and Discovery

2010 ◽  
Vol 6 (4) ◽  
pp. 252-268 ◽  
Author(s):  
Jorge Galvez ◽  
Ramon Garcia-Domenech
Keyword(s):  
Drug Design ◽  
Molecular Topology

Molecular Topology Structure of a Polyketone Modified with Amines

2005 ◽  
Vol 32 (1) ◽  
pp. 46-56 ◽  
Author(s):  
Yu. A. Ol'khov ◽  
Yu. N. Smirnov ◽  
O. A. Golodkov ◽  
G. P. Belov
Keyword(s):  
Molecular Topology ◽  
Topology Structure
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