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What is Pharmacophore

Principles and Methods of Explainable Artificial Intelligence in Healthcare
A molecular structural part responsible for any particular biological or pharmacological interaction that it undergoes.
Published in Chapter:
Topical Repute on Artificial Intelligence-Based Approaches in COVID-19 Supervision: Distinct Kingpin on Drug Re-Purposing Blueprint
Shamayita Basu (University of Kalyani, India) and Jana Shafi (Prince Sattam bin Abdul University, Saudi Arabia)
DOI: 10.4018/978-1-6684-3791-9.ch008
Abstract
The ongoing COVID-19 pandemic has led to a major oppression of worldwide healthcare infrastructure. In current times, artificial intelligence (AI) and network medicine provide groundbreaking implementation of information science in defining diseases, therapeutics, medicines, and in associating targets with the minimum fallacy. In this big data era, artificial intelligence (AI) has immensely reduced the time and investment of novel targeted drug discovery. As there is continual unfolding of the results of the possible drug combinations, exploitation of artificial intelligence is of utmost necessity so as to hone combination therapy plan. Drug repositioning or repurposing is a methodology by means of which subsisting drugs are being manipulated to handle challenging and emerging diseases, including COVID-19. In this chapter, the authors present the regulations on how to use AI to expedite drug repurposing or repositioning, for which AI propositions are not only intimidating but are also inevitable.
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Molecular Modelling Studies of Novel COX-2 Inhibitors
A set of structural features in a molecule that is recognized at the receptor site and is responsible for that molecule’s biological activity.
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Visualization of Protein 3D Structures in ‘Double-Centroid’ Reduced Representation: Application to Ligand Binding Site Modeling and Screening
A subset of the 3D structural features of a ligand that are specifically recognized at its binding site in its cognate protein receptor molecule and are essential for its biological action(s)
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Virtual Screening: An Overview on Methods and Applications
“A molecular framework that carries (phoros) the essential features responsible for a drug’s (pharmacon’s) biological activity” (Ehrlich, 1909).
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