scholarly journals Scalar Field Comparison with Topological Descriptors: Properties and Applications for Scientific Visualization

2021 ◽  
Vol 40 (3) ◽  
pp. 599-633
Author(s):  
Lin Yan ◽  
Talha Bin Masood ◽  
Raghavendra Sridharamurthy ◽  
Farhan Rasheed ◽  
Vijay Natarajan ◽  
...  

Author(s):  
Vivek Mishra ◽  
Fumin Zhang
Keyword(s):  








2018 ◽  
Vol 18 (13) ◽  
pp. 1110-1122 ◽  
Author(s):  
Juan F. Morales ◽  
Lucas N. Alberca ◽  
Sara Chuguransky ◽  
Mauricio E. Di Ianni ◽  
Alan Talevi ◽  
...  

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.



2020 ◽  
Vol 26 (4) ◽  
pp. 358-372
Author(s):  
A. P. Lelyakov


2010 ◽  
Vol 25 (31) ◽  
pp. 2697-2713
Author(s):  
KOUROSH NOZARI ◽  
SIAMAK AKHSHABI

We construct an inflation model on the Randall–Sundrum I (RSI) brane where a bulk scalar field stabilizes the inter-brane separation. We study impact of the bulk scalar field on the inflationary dynamics on the brane. We proceed in two different approaches: in the first approach, the stabilizing field potential is directly appeared in the Friedmann equation and the resulting scenario is effectively a two-field inflation. In the second approach, the stabilization mechanism is considered in the context of a warp factor so that there is just one field present that plays the roles of both inflaton and stabilizer. We study constraints imposed on the model parameters from recent observations.



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