Towards materials discovery: assays for screening and study of chemical interactions of novel corrosion inhibitors in solution and coatings

2020 ◽  
Vol 44 (19) ◽  
pp. 7647-7658
Author(s):  
Paul A. White ◽  
Gavin E. Collis ◽  
Melissa Skidmore ◽  
Michael Breedon ◽  
Wayne D. Ganther ◽  
...  
Keyword(s):  
Corrosion Inhibitor ◽  
High Throughput ◽  
Corrosion Inhibitors ◽  
Computational Modelling ◽  
Structure Property ◽  
Chemical Interactions ◽  
Structure Property Relationships ◽  
Structure Activity ◽  
Chemical Design ◽  
Detailed Evaluation

Using chemical design, computational modelling, structure–activity and structure–property relationships, with high-throughput solution and coating assays we can rapidly identify prime corrosion inhibitor candidates for further detailed evaluation.

A Review on Camptothecin Analogs with Promising Cytotoxic Profile

2019 ◽  
Vol 18 (13) ◽  
pp. 1796-1814 ◽  
Author(s):  
Sk. Abdul Amin ◽  
Nilanjan Adhikari ◽  
Tarun Jha ◽  
Shovanlal Gayen
Keyword(s):  
Cell Lines ◽  
Cancer Cell ◽  
Cancer Cell Lines ◽  
Structure Property ◽  
Cytotoxic Potential ◽  
Structure Property Relationships ◽  
Structure Activity ◽  
Camptothecin Analogs ◽  
Pharmacokinetic Properties ◽  
Quantitative Structure Activity Relationships

Camptothecin (CPT), obtained from Camptotheca acuminata (Nyssaceae), is a quinoline type of alkaloid. Apart from various traditional uses, it is mainly used as a potential cytotoxic agent acting against a variety of cancer cell lines. Though searches have been continued for last six decades, still it is a demanding task to design potent and cytotoxic CPTs. Different CPT analogs are synthesized to enhance the cytotoxic potential as well as to increase the pharmacokinetic properties of these analogs. Some of these analogs were proven to be clinically effective in different cancer cell lines. In this article, different CPT analogs have been highlighted extensively to get a detail insight about the structure-property relationships as well as different quantitative structure-activity relationships (QSARs) modeling of these analogs are also discussed. This study may be beneficial for designing newer CPT analogs in future.

scholarly journals New insights into phenazine-based organic redox flow batteries by using high-throughput DFT modelling

2020 ◽  
Vol 4 (11) ◽  
pp. 5513-5521 ◽  
Author(s):  
Carlos de la Cruz ◽  
Antonio Molina ◽  
Nagaraj Patil ◽  
Edgar Ventosa ◽  
Rebeca Marcilla ◽  
...  
Keyword(s):  
Dft Calculations ◽  
High Throughput ◽  
Aqueous Media ◽  
Redox Potentials ◽  
Structure Property ◽  
Redox Flow Batteries ◽  
Structure Property Relationships ◽  
Flow Batteries ◽  
Dft Modelling ◽  
Interesting Structure

DFT calculations reveal interesting structure–property relationships of the redox potentials of phenazines in non-aqueous media.

Parallel High-Throughput Screening of Polymer Vectors for Nonviral Gene Delivery: Evaluation of Structure–Property Relationships of Transfection

2013 ◽  
Vol 15 (9) ◽  
pp. 475-482 ◽  
Author(s):  
Alexandra C. Rinkenauer ◽  
Antje Vollrath ◽  
Anja Schallon ◽  
Lutz Tauhardt ◽  
Kristian Kempe ◽  
...  
Keyword(s):  
Gene Delivery ◽  
High Throughput ◽  
High Throughput Screening ◽  
Nonviral Gene Delivery ◽  
Structure Property ◽  
Structure Property Relationships

scholarly journals Automated, high throughput exploration of process–structure–property relationships using the MapReduce paradigm

2015 ◽  
Vol 1 ◽  
pp. 21-28 ◽  
Author(s):  
Olga Wodo ◽  
Jaroslaw Zola ◽  
Balaji Sesha Sarath Pokuri ◽  
Pengfei Du ◽  
Baskar Ganapathysubramanian
Keyword(s):  
High Throughput ◽  
Structure Property ◽  
Structure Property Relationships ◽  
Process Structure ◽  
Mapreduce Paradigm
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