Computational Approaches in Drug Discovery and Design

2020 ◽  
pp. 1-21
Author(s):  
Rajesh Kumar Pathak ◽  
Dev Bukhsh Singh ◽  
Mamta Sagar ◽  
Mamta Baunthiyal ◽  
Anil Kumar
Keyword(s):  
Drug Discovery ◽  
Computational Approaches

Experimental and Computational Approaches to Improve Binding Affinity in Chemical Biology and Drug Discovery

2020 ◽  
Vol 20 (19) ◽  
pp. 1651-1660
Author(s):  
Anuraj Nayarisseri
Keyword(s):  
Drug Discovery ◽  
Drug Design ◽  
Binding Affinity ◽  
Chemical Biology ◽  
De Novo ◽  
Structure Based Drug Design ◽  
Computational Approaches ◽  
Drug Designing ◽  
Traditional Drug ◽  
Computer Based

Drug discovery is one of the most complicated processes and establishment of a single drug may require multidisciplinary attempts to design efficient and commercially viable drugs. The main purpose of drug design is to identify a chemical compound or inhibitor that can bind to an active site of a specific cavity on a target protein. The traditional drug design methods involved various experimental based approaches including random screening of chemicals found in nature or can be synthesized directly in chemical laboratories. Except for the long cycle design and time, high cost is also the major issue of concern. Modernized computer-based algorithm including structure-based drug design has accelerated the drug design and discovery process adequately. Surprisingly from the past decade remarkable progress has been made concerned with all area of drug design and discovery. CADD (Computer Aided Drug Designing) based tools shorten the conventional cycle size and also generate chemically more stable and worthy compounds and hence reduce the drug discovery cost. This special edition of editorial comprises the combination of seven research and review articles set emphasis especially on the computational approaches along with the experimental approaches using a chemical synthesizing for the binding affinity in chemical biology and discovery as a salient used in de-novo drug designing. This set of articles exfoliates the role that systems biology and the evaluation of ligand affinity in drug design and discovery for the future.

Theoretical and computational approaches to ligand-based drug discovery

10.2741/3788 ◽  
2011 ◽  
Vol 16 (1) ◽  
pp. 1276 ◽  
Author(s):  
Angelo, D. Favia
Keyword(s):  
Drug Discovery ◽  
Computational Approaches

Drug discovery in the age of systems biology: the rise of computational approaches for data integration

2012 ◽  
Vol 23 (4) ◽  
pp. 609-616 ◽  
Author(s):  
Murat Iskar ◽  
Georg Zeller ◽  
Xing-Ming Zhao ◽  
Vera van Noort ◽  
Peer Bork
Keyword(s):  
Systems Biology ◽  
Drug Discovery ◽  
Data Integration ◽  
Computational Approaches

Experimental and computational approaches to estimate solubility and permeability in drug discovery and development settings

1997 ◽  
Vol 23 (1-3) ◽  
pp. 3-25 ◽  
Author(s):  
Christopher A. Lipinski ◽  
Franco Lombardo ◽  
Beryl W. Dominy ◽  
Paul J. Feeney
Keyword(s):  
Drug Discovery ◽  
Computational Approaches ◽  
Drug Discovery And Development

scholarly journals Computational Approaches: Drug Discovery and Design in Medicinal Chemistry and Bioinformatics

Molecules ◽  
2021 ◽  
Vol 26 (24) ◽  
pp. 7500
Author(s):  
Marco Tutone ◽  
Anna Maria Almerico
Keyword(s):  
Drug Discovery ◽  
Drug Design ◽  
Medicinal Chemistry ◽  
Computational Approaches

To date, computational approaches have been recognized as a key component in drug design and discovery workflows [...]

Computational approaches for identifying potential inhibitors on targeting protein interactions in drug discovery

2020 ◽  
pp. 25-47 ◽  
Author(s):  
Vishnupriya Kanakaveti ◽  
Anusuya Shanmugam ◽  
C. Ramakrishnan ◽  
P. Anoosha ◽  
R. Sakthivel ◽  
...  
Keyword(s):  
Drug Discovery ◽  
Protein Interactions ◽  
Computational Approaches ◽  
Potential Inhibitors

Computational Approaches to Epigenetic Drug Discovery

2016 ◽  
pp. 453-465
Author(s):  
Emese E. Somogyvari ◽  
Selim G. Akl ◽  
Louise M. Winn
Keyword(s):  
Drug Discovery ◽  
Computational Approaches ◽  
Epigenetic Drug
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