scholarly journals Reconstitution of CF IA from Overexpressed Subunits Reveals Stoichiometry and Provides Insights into Molecular Topology

Biochemistry ◽  
2011 ◽  
Vol 50 (47) ◽  
pp. 10203-10214 ◽  
Author(s):  
James M. B. Gordon ◽  
Sergei Shikov ◽  
Jason N. Kuehner ◽  
Melissa Liriano ◽  
Eunhee Lee ◽  
...  
Keyword(s):  
Molecular Topology

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.

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

A review on molecular topology: applying graph theory to drug discovery and design

2009 ◽  
Vol 96 (7) ◽  
pp. 749-761 ◽  
Author(s):  
José María Amigó ◽  
Jorge Gálvez ◽  
Vincent M. Villar
Keyword(s):  
Graph Theory ◽  
Drug Discovery ◽  
Molecular Topology

ChemInform Abstract: TEMO. PART 10. THE EFFECT OF MOLECULAR TOPOLOGY ON Π-MOLECULAR-ORBITAL ENERGIES

1985 ◽  
Vol 16 (30) ◽  
Author(s):  
I. MOTOC ◽  
J. N. SILVERMAN ◽  
O. E. POLANSKY ◽  
G. OLBRICH
Keyword(s):  
Molecular Orbital ◽  
Molecular Topology ◽  
Orbital Energies

Two 3-D Cluster-Based Frameworks: Highly Eight-Connected Molecular Topology and Magnetism

2009 ◽  
Vol 9 (6) ◽  
pp. 2756-2761 ◽  
Author(s):  
Pang-kuan Chen ◽  
Stuart R. Batten ◽  
Yan Qi ◽  
Ji-Min Zheng
Keyword(s):  
Molecular Topology
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