Search Results - "Kar, Supratik"

On a simple approach for determining applicability domain of QSAR models by Roy, Kunal, Kar, Supratik, Ambure, Pravin

“…Quantitative structure–activity/property/toxicity relationship (QSAR/QSPR/QSTR) modeling has been used in medicinal chemistry, material sciences, environmental…”
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Prediction reliability of QSAR models: an overview of various validation tools by De, Priyanka, Kar, Supratik, Ambure, Pravin, Roy, Kunal

“…The reliability of any quantitative structure–activity relationship (QSAR) model depends on multiple aspects such as the accuracy of the input dataset,…”
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Protracted molecular dynamics and secondary structure introspection to identify dual-target inhibitors of Nipah virus exerting approved small molecules repurposing by Yang, Siyun, Kar, Supratik

“…Nipah virus (NiV), with its significantly higher mortality rate compared to COVID-19, presents a looming threat as a potential next pandemic, particularly if…”
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Exploration of Computational Approaches to Predict the Toxicity of Chemical Mixtures by Kar, Supratik, Leszczynski, Jerzy

“…Industrial advances have led to generation of multi-component chemicals, materials and pharmaceuticals which are directly or indirectly affecting the…”
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Are we ready to fight the Nipah virus pandemic? An overview of drug targets, current medications, and potential leads by Yang, Siyun, Kar, Supratik

“…Nipah virus (NiV) is a high-lethality RNA virus from the family of Paramyxoviridae and genus Henipavirus , classified under Biosafety Level-4 (BSL-4) pathogen…”
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Comparative Studies on Some Metrics for External Validation of QSPR Models by Roy, Kunal, Mitra, Indrani, Kar, Supratik, Ojha, Probir Kumar, Das, Rudra Narayan, Kabir, Humayun

“…Quantitative structure–property relationship (QSPR) models used for prediction of property of untested chemicals can be utilized for prioritization plan of…”
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Introducing third-generation periodic table descriptors for nano-qRASTR modeling of zebrafish toxicity of metal oxide nanoparticles by Kar, Supratik, Yang, Siyun

“…Metal oxide nanoparticles (MONPs) are widely used in medicine and environmental remediation because of their unique properties. However, their size, surface…”
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Endocrine-disrupting activity of per- and polyfluoroalkyl substances: Exploring combined approaches of ligand and structure based modeling by Kar, Supratik, Sepúlveda, Maria S., Roy, Kunal, Leszczynski, Jerzy

“…Exposure to perfluorinated and polyfluoroalkyl substances (PFCs/PFASs), endocrine disrupting halogenated pollutants, has been linked to various diseases…”
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Therapeutics for COVID-19: from computation to practices—where we are, where we are heading to by Ojha, Probir Kumar, Kar, Supratik, Krishna, Jillella Gopala, Roy, Kunal, Leszczynski, Jerzy

“…After the 1918 Spanish Flu pandemic caused by the H1N1 virus, the recent coronavirus disease 2019 (COVID-19) brought us to the time of serious global health…”
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How Precise Are Our Quantitative Structure–Activity Relationship Derived Predictions for New Query Chemicals? by Roy, Kunal, Ambure, Pravin, Kar, Supratik

“…Quantitative structure–activity relationship (QSAR) models have long been used for making predictions and data gap filling in diverse fields including…”
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In Silico Meets In Vitro Techniques in ADMET Profiling of Drug Discovery (Part II) by Kar, Supratik, Chatterjee, Sagnik

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Impact of Pharmaceuticals on the Environment: Risk Assessment Using QSAR Modeling Approach by Kar, Supratik, Roy, Kunal, Leszczynski, Jerzy

“…An extensive use of pharmaceuticals and the widespread practices of their erroneous disposal measures have made these products contaminants of emerging concern…”
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Computational Modeling of Human Serum Albumin Binding of Per- and Polyfluoroalkyl Substances Employing QSAR, Read-Across, and Docking by Gallagher, Andrea, Kar, Supratik, Sepúlveda, Maria S

“…Per- and polyfluoroalkyl substances (PFAS) are synthetic chemicals in widespread use that have been shown to be toxic to wildlife and humans. Human serum…”
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Repurposing FDA approved drugs as possible anti-SARS-CoV-2 medications using ligand-based computational approaches: sum of ranking difference-based model selection by De, Priyanka, Kumar, Vinay, Kar, Supratik, Roy, Kunal, Leszczynski, Jerzy

“…The worldwide burden of coronavirus disease 2019 (COVID-19) is still unremittingly prevailing, with more than 440 million infections and over 5.9 million…”
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QSAR modeling of adipose/blood partition coefficients of Alcohols, PCBs, PBDEs, PCDDs and PAHs: A data gap filling approach by Jean, Jephthe, Kar, Supratik, Leszczynski, Jerzy

“…Physiologically-based toxicokinetic (PBTK) model has immense role to play in the risk assessment process due to specified mathematical representation of the…”
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Recent Advances of In-Silico Modeling of Potent Antagonists for the Adenosine Receptors by Samanta, Pabitra Narayan, Kar, Supratik, Leszczynski, Jerzy

“…The rapid advancement of computer architectures and development of mathematical algorithms offer a unique opportunity to leverage the simulation of…”
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Application of artificial intelligence and machine learning in early detection of adverse drug reactions (ADRs) and drug-induced toxicity by Yang, Siyun, Kar, Supratik

“…Adverse drug reactions (ADRs) and drug-induced toxicity are major challenges in drug discovery, threatening patient safety and dramatically increasing…”
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Ecotoxicological Modeling, Ranking and Prioritization of Pharmaceuticals Using QSTR and i‐QSTTR Approaches: Application of 2D and Fragment Based Descriptors by Khan, Kabiruddin, Kar, Supratik, Sanderson, Hans, Roy, Kunal, Leszczynski, Jerzy

“…There is a huge lack of experimental data on ecotoxicity of pharmaceuticals, while existing resources are insufficient to gather these data against all…”
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The kernel-weighted local polynomial regression (KwLPR) approach: an efficient, novel tool for development of QSAR/QSAAR toxicity extrapolation models by Gajewicz-Skretna, Agnieszka, Kar, Supratik, Piotrowska, Magdalena, Leszczynski, Jerzy

“…The ability of accurate predictions of biological response (biological activity/property/toxicity) of a given chemical makes the quantitative…”
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Optoelectronic Properties of C60 and C70 Fullerene Derivatives: Designing and Evaluating Novel Candidates for Efficient P3HT Polymer Solar Cells by Roy, Juganta K., Kar, Supratik, Leszczynski, Jerzy

“…Ten novel fullerene-derivatives (FDs) of C60 and C70 had been designed as acceptor for polymer solar cell (PSC) by employing the quantitative…”
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