Natural Products Chemistry Group, CSIR North East Institute of Science & Technology, Jorhat-785006, Assam,IndiaĪbstract: Molecular docking is a process through which small molecules are docked into the macromolecular.Title:Molecular Docking: Challenges, Advances and its Use in Drug Discovery PerspectiveĪuthor(s): Surovi Saikia and Manobjyoti Bordoloi* Keywords: Molecular docking, algorithms, scoring functions, molecular dynamics, pharmacophore, drug designing. These aspects of the molecular drug designing paradigm are quite controversial and challengingĪnd this review would be an asset to the bioinformatics and drug designing communities. Of docking and troubleshooters in existing programs, underlying algorithmic background ofĭocking, preferences regarding the use of docking programs for best results illustrated with examples,Ĭomparison of performance for existing tools and algorithms, state of art in docking, recent trends ofĭiseases and current drug industries, evidence from clinical trials and post-marketing surveillance areĭiscussed. In this review, the prime focus has been laid on the challenges In certain programs to outperform others.
Moreover, users don’t always consider sufficient diversity in their test sets which results To their docking accuracy, ranking accuracy and time consumption so a general conclusion cannotīe drawn. Each program has its own advantages and drawbacks with respect Two pillars for a successful docking experimentĪre correct pose and affinity prediction. It is a vibrant researchĪrea with dynamic utility in structure-based drug-designing, lead optimization, biochemical pathwayĪnd for drug designing being the most attractive tools. Structures for scoring its complementary values at the binding sites. Molecular docking is a process through which small molecules are docked into the macromolecular
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