Consensus Analyses in Molecular Docking Studies Applied to Medicinal Chemistry

2020 ◽  
Vol 20 (14) ◽  
pp. 1322-1340
Author(s):  
Mayara dos Santos Maia ◽  
Gabriela Cristina Soares Rodrigues ◽  
Andreza Barbosa Silva Cavalcanti ◽  
Luciana Scotti ◽  
Marcus Tullius Scotti
Keyword(s):  
Molecular Docking ◽  
Medicinal Chemistry ◽  
Docking Studies ◽  
Computational Studies ◽  
Computer Aided Drug Design ◽  
Main Method ◽  
Future Studies ◽  
Consensus Analysis ◽  
Computer Aided ◽  
Consensus Scoring

The increasing number of computational studies in medicinal chemistry involving molecular docking has put the technique forward as promising in Computer-Aided Drug Design. Considering the main method in the virtual screening based on the structure, consensus analysis of docking has been applied in several studies to overcome limitations of algorithms of different programs and mainly to increase the reliability of the results and reduce the number of false positives. However, some consensus scoring strategies are difficult to apply and, in some cases, are not reliable due to the small number of datasets tested. Thus, for such a methodology to be successful, it is necessary to understand why, when and how to use consensus docking. Therefore, the present study aims to present different approaches to docking consensus, applications, and several scoring strategies that have been successful and can be applied in future studies.

scholarly journals Advances in Applying Computer-Aided Drug Design for Neurodegenerative Diseases

2021 ◽  
Vol 22 (9) ◽  
pp. 4688
Author(s):  
Mootaz M. Salman ◽  
Zaid Al-Obaidi ◽  
Philip Kitchen ◽  
Andrea Loreto ◽  
Roslyn M. Bill ◽  
...  
Keyword(s):  
Drug Design ◽  
Neurodegenerative Diseases ◽  
Docking Studies ◽  
New Drugs ◽  
Computer Aided Drug Design ◽  
Biological Assays ◽  
Advantages And Disadvantages ◽  
Computer Aided ◽  
Research Challenge ◽  
The Cost

Neurodegenerative diseases (NDs) including Alzheimer’s disease, Parkinson’s disease, amyotrophic lateral sclerosis, and Huntington’s disease are incurable and affect millions of people worldwide. The development of treatments for this unmet clinical need is a major global research challenge. Computer-aided drug design (CADD) methods minimize the huge number of ligands that could be screened in biological assays, reducing the cost, time, and effort required to develop new drugs. In this review, we provide an introduction to CADD and examine the progress in applying CADD and other molecular docking studies to NDs. We provide an updated overview of potential therapeutic targets for various NDs and discuss some of the advantages and disadvantages of these tools.

Using Computer-aided Drug Design and Medicinal Chemistry Strategies in the Fight Against Diabetes

2011 ◽  
Vol 28 (5) ◽  
pp. 787-796 ◽  
Author(s):  
Evandro P. Semighini ◽  
Jonathan A. Resende ◽  
Peterson de Andrade ◽  
Pedro A. B. Morais ◽  
Ivone Carvalho ◽  
...  
Keyword(s):  
Drug Design ◽  
Medicinal Chemistry ◽  
Computer Aided Drug Design ◽  
Computer Aided

scholarly journals COMPUTER AIDED DRUG DESIGN: AN OVERVIEW

2018 ◽  
Vol 8 (5) ◽  
pp. 504-509 ◽  
Author(s):  
Surabhi Surabhi ◽  
BK Singh
Keyword(s):  
Molecular Docking ◽  
Drug Discovery ◽  
Virtual Screening ◽  
Drug Design ◽  
Computer Aided Drug Design ◽  
Structure Based Drug Design ◽  
Drug Discovery And Development ◽  
Research Areas ◽  
Computer Aided ◽  
Pharmaceutical Industries

Discovery and development of a new drug is generally known as a very complex process which takes a lot of time and resources. So now a day’s computer aided drug design approaches are used very widely to increase the efficiency of the drug discovery and development course. Various approaches of CADD are evaluated as promising techniques according to their need, in between all these structure-based drug design and ligand-based drug design approaches are known as very efficient and powerful techniques in drug discovery and development. These both methods can be applied with molecular docking to virtual screening for lead identification and optimization. In the recent times computational tools are widely used in pharmaceutical industries and research areas to improve effectiveness and efficacy of drug discovery and development pipeline. In this article we give an overview of computational approaches, which is inventive process of finding novel leads and aid in the process of drug discovery and development research. Keywords: computer aided drug discovery, structure-based drug design, ligand-based drug design, virtual screening and molecular docking

scholarly journals 26th Annual GP2A Medicinal Chemistry Conference & 32nd Journées Franco-Belges de Pharmacochimie

2019 ◽  
Vol 12 (2) ◽  
pp. 73
Author(s):  
Patrick Dallemagne ◽  
Christophe Rochais ◽  
Pascal Marchand ◽  
Thierry Besson
Keyword(s):  
Drug Design ◽  
Natural Product ◽  
Protein Interactions ◽  
Medicinal Chemistry ◽  
Young Researcher ◽  
Protein Protein Interactions ◽  
Computer Aided Drug Design ◽  
Computer Aided ◽  
Wide Group ◽  
New Strategies

As a joint meeting, the 26th Medicinal Chemistry Conference of GP2A and 32nd Journées Franco-Belges de Pharmacochimie took place between 13th and 15th June at Asnelles sur Mer (Normandie, France), providing a unique opportunity for a wide group of European medicinal chemists to engage. Topics included chemical tools for medicinal chemistry, protein-protein interactions, epigenetics, natural product-inspired molecules, computer-aided drug design, and new strategies for the design and development of drugs. Abstracts of invited lectures, proffered young researcher communications, flash communications and posters presented during the meeting are collected in this report.

scholarly journals Chalcones as a basis for computer-aided drug design: innovative approaches to tackle malaria

2019 ◽  
Vol 11 (20) ◽  
pp. 2635-2646 ◽  
Author(s):  
Marilia NN Lima ◽  
Bruno J Neves ◽  
Gustavo C Cassiano ◽  
Marcelo N Gomes ◽  
Kaira CP Tomaz ◽  
...  
Keyword(s):  
Drug Design ◽  
Plasmodium Berghei ◽  
Experimental Validation ◽  
Docking Studies ◽  
Antiplasmodial Activity ◽  
Computer Aided Drug Design ◽  
Protein Targets ◽  
Computer Aided ◽  
Falciparum Protein

Aim: Computer-aided drug design approaches were applied to identify chalcones with antiplasmodial activity. Methodology: The virtual screening was performed as follows: structural standardization of in-house database of chalcones; identification of potential Plasmodium falciparum protein targets for the chalcones; homology modeling of the predicted P. falciparum targets; molecular docking studies; and in vitro experimental validation. Results: Using these models, we prioritized 16 chalcones with potential antiplasmodial activity, for further experimental evaluation. Among them, LabMol-86 and LabMol-87 showed potent in vitro antiplasmodial activity against P. falciparum, while LabMol-63 and LabMol-73 were potent inhibitors of Plasmodium berghei progression into mosquito stages. Conclusion: Our results encourage the exploration of chalcones in hit-to-lead optimization studies for tackling malaria.

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