Eschatological Scrutiny of Unprofessional Usage of Molecular Docking; How Unreliability in Computational Methods Arises From Amateurish Mistakes

Eschatological Scrutiny of Unprofessional Usage of Molecular Docking; How Unreliability in Computational Methods Arises From Amateurish Mistakes Publisher

Bagheri M¹ ; Ghasemshirazi S² ; Abiri A³

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1. Digestive Oncology Research Center, Digestive Disease Research Institute, Tehran University of Medical Sciences, Tehran, Iran
2. Department of Computer Engineering, Shahid Bahonar University of Kerman, Kerman, Iran
3. Department of Medicinal Chemistry, Faculty of Pharmacy, Kerman University of Medical Sciences, Kerman, Iran

Source: Biocatalysis and Agricultural Biotechnology Published:2019

Abstract

The impact of computational methods in drug design and discovery is prevailing in both academic and industrial scales. Molecular docking is one of the favorite tools for assessment of the interactions between a ligand and its congener macromolecule. In silico approaches and especially molecular docking are gaining much attention in recent years due to their cost-effective nature. In this letter to editor, we want to briefly describe how an undisciplined and unorganized research with molecular docking can result in highly equivocal results. This discussion can be useful for other scientist to avoid these pitfalls. This paper addresses the article by V. Suganya and V. Anuradha entitled “In silico molecular docking of astaxanthin and sorafenib with different apoptotic proteins involved in hepatocellular carcinoma” published in 6th of March 2019 on Biocatalysis and Agricultural Biotechnology. © 2019 Elsevier Ltd

Style	Citing Format
MLA	Bagheri M, Ghasemshirazi S, Abiri A. "Eschatological Scrutiny of Unprofessional Usage of Molecular Docking; How Unreliability in Computational Methods Arises From Amateurish Mistakes." Biocatalysis and Agricultural Biotechnology, vol. 20, no. , 2019, pp. -.
APA	Bagheri M, Ghasemshirazi S, Abiri A (2019). Eschatological Scrutiny of Unprofessional Usage of Molecular Docking; How Unreliability in Computational Methods Arises From Amateurish Mistakes. Biocatalysis and Agricultural Biotechnology, 20(), -.
Chicago	Bagheri M, Ghasemshirazi S, Abiri A. "Eschatological Scrutiny of Unprofessional Usage of Molecular Docking; How Unreliability in Computational Methods Arises From Amateurish Mistakes." Biocatalysis and Agricultural Biotechnology 20, no. (2019): -.
Harvard	Bagheri M, Ghasemshirazi S, Abiri A (2019) 'Eschatological Scrutiny of Unprofessional Usage of Molecular Docking; How Unreliability in Computational Methods Arises From Amateurish Mistakes', Biocatalysis and Agricultural Biotechnology, 20(), pp. -.
Vancouver	Bagheri M, Ghasemshirazi S, Abiri A. Eschatological Scrutiny of Unprofessional Usage of Molecular Docking; How Unreliability in Computational Methods Arises From Amateurish Mistakes. Biocatalysis and Agricultural Biotechnology. 2019;20():-.
BibTex	@article{ author = {Bagheri M and Ghasemshirazi S and Abiri A}, title = {Eschatological Scrutiny of Unprofessional Usage of Molecular Docking; How Unreliability in Computational Methods Arises From Amateurish Mistakes}, journal = {Biocatalysis and Agricultural Biotechnology}, volume = {20}, number = {}, pages = {-}, year = {2019} }
RIS	TY - JOUR AU - Bagheri M AU - Ghasemshirazi S AU - Abiri A TI - Eschatological Scrutiny of Unprofessional Usage of Molecular Docking; How Unreliability in Computational Methods Arises From Amateurish Mistakes JO - Biocatalysis and Agricultural Biotechnology VL - 20 IS - SP - EP - PY - 2019 ER -

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Abstract