ArticleJournal of molecular structure2021
Unmasking of crucial structural fragments for coronavirus protease inhibitors and its implications in COVID-19 drug discovery.
Article in Journal of molecular structure, 2021. The graph could read no effect estimate from its abstract, so it casts no vote on the map. Cited by 2 papers.
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Who cites it
2 citing papers in PubMed.
- Exploring molecular fingerprints of different drugs having bile interaction: a stepping stone towards better drug delivery.Molecular diversity · 2024Article
- Phenothiazine appended thiophene derivative: a trilateral approach to copper ion detection in living cells and aqueous samples.RSC advances · 2024Article
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4 authors.
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Abstract
Fragment based drug discovery (FBDD) by the aid of different modelling techniques have been emerged as a key drug discovery tool in the area of pharmaceutical science and technology. The merits of employing these methods, in place of other conventional molecular modelling techniques, endorsed clear detection of the possible structural fragments present in diverse set of investigated compounds and can create alternate possibilities of lead optimization in drug discovery. In this work, two fragment identification tools namely SARpy and Laplacian-corrected Bayesian analysis were used for previous SARS-CoV PLpro and 3CLpro inhibitors. A robust and predictive SARpy based fragments identification was performed which have been validated further by Laplacian-corrected Bayesian model. These comprehensive approaches have advantages since fragments are straight forward to interpret. Moreover, distinguishing the key molecular features (with respect to
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