Artificial Intelligence-based Molecular Docking in Drug Discovery
Namitha Bairi
Dr. Rajendra Prasad Central Agricultural University, Pusa, Samastipur, Bihar (848 125), India
Abida Hasin Bhuyan
Dr. Rajendra Prasad Central Agricultural University, Pusa, Samastipur, Bihar (848 125), India
Parinita Das*
Dr. Rajendra Prasad Central Agricultural University, Pusa, Samastipur, Bihar (848 125), India
DOI: NIL
Keywords: Artificial Intelligence, Drug Discovery, Molecular Docking, Virtual Screening
Abstract
Molecular docking is a technique in structural molecular biology and computer-aided drug design that predicts the binding affinity of ligands to the targeted disease-causing proteins. Even after years of progress, there are difficulties in reliably spotting the right ligands and predicting how they fit inside a target’s binding site. The field of drug development is changing rapidly due to introduction of Artificial Intelligence (AI) in molecular docking. This method addresses the limitations in traditional docking. Key improvements include handling large datasets, scoring functions, exploring conformational spaces of ligands and receptors. This article explains how AI has enhanced molecular docking at every step for drug discovery.
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Reference
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