Eschatological scrutiny of unprofessional usage of molecular docking; how unreliability in computational methods arises from amateurish mistakes

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.

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