Lipopeptides as Therapeutics: Molecular Docking and Drug Design

2020 ◽  
pp. 61-67
Author(s):  
Satya Eswari Jujjavarapu ◽  
Swasti Dhagat
Keyword(s):  
Molecular Docking ◽  
Drug Design

Ligand based Drug Design of New Heterocyclic Imines of GABA Analogues: A Molecular Docking Approach for the Discovery of New GABA-AT Inhibitors

2017 ◽  
Vol 17 (1) ◽  
pp. 58-63 ◽  
Author(s):  
Bijo Mathew ◽  
Githa Mathew ◽  
Jerad Suresh ◽  
Dhasthakeer Usman ◽  
Puthucode Subramanyan ◽  
...  
Keyword(s):  
Molecular Docking ◽  
Drug Design ◽  
Docking Approach ◽  
Gaba Analogues

Role of Molecular Docking in Computer-Aided Drug Design and Development

2016 ◽  
pp. 1-28
Author(s):  
Rahul Agarwal ◽  
Ashutosh Singh ◽  
Subhabrata Sen
Keyword(s):  
Molecular Docking ◽  
Drug Design ◽  
Protein Binding ◽  
Design And Development ◽  
Advantages And Disadvantages ◽  
Computer Aided ◽  
Drug Designing ◽  
Near Future

Molecular Docking is widely used in CADD (Computer-Aided Drug Designing), SBDD (Structure-Based Drug Designing) and LBDD (Ligand-Based Drug Designing). It is a method used to predict the binding orientation of one molecule with the other and used for any kind of molecule based on the interaction like, small drug molecule with its protein target, protein – protein binding or a DNA – protein binding. Docking is very much popular technique due to its reliable prediction properties. This book chapter will provide an overview of diverse docking methodologies present that are used in drug design and development. There will be discussion on several case studies, pertaining to each method, followed by advantages and disadvantages of the discussed methodology. It will typically aim professionals in the field of cheminformatics and bioinformatics, both in academia and in industry and aspiring scientists and students who want to take up this as a profession in the near future. We will conclude with our opinion on the effectiveness of this technology in the future of pharmaceutical industry.

Protein-Ligand Docking Methodologies and Its Application in Drug Discovery

2016 ◽  
pp. 196-219
Author(s):  
Sanchaita Rajkhowa ◽  
Ramesh C. Deka
Keyword(s):  
Molecular Docking ◽  
Drug Discovery ◽  
Drug Design ◽  
High Throughput Screening ◽  
Docking Studies ◽  
Stable Complex ◽  
Scoring Functions ◽  
Binding Modes ◽  
Structure Based Drug Design ◽  
Modern Drug

Molecular docking is a key tool in structural biology and computer-assisted drug design. Molecular docking is a method which predicts the preferred orientation of a ligand when bound in an active site to form a stable complex. It is the most common method used as a structure-based drug design. Here, the authors intend to discuss the various types of docking methods and their development and applications in modern drug discovery. The important basic theories such as sampling algorithm and scoring functions have been discussed briefly. The performances of the different available docking software have also been discussed. This chapter also includes some application examples of docking studies in modern drug discovery such as targeted drug delivery using carbon nanotubes, docking of nucleic acids to find the binding modes and a comparative study between high-throughput screening and structure-based virtual screening.

Drug design and molecular docking simulations of Polo-like kinase 1 inhibitors based on QSAR study

2020 ◽  
Vol 44 (48) ◽  
pp. 21134-21145
Author(s):  
Jianbo Tong ◽  
Tianhao Wang ◽  
Yi Feng
Keyword(s):  
Molecular Docking ◽  
Drug Design ◽  
Qsar Study ◽  
Docking Simulations ◽  
Modeling Study ◽  
Systematic Modeling

Computationally exploring novel potential Polo-like kinase 1 inhibitors using a systematic modeling study.

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