Search Results - "Ambure, Pravin"

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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The “double cross-validation” software tool for MLR QSAR model development by Roy, Kunal, Ambure, Pravin

“…Quantitative structure–activity relationship (QSAR) modeling is a widely used computational technique applied in various fields including rational drug design,…”
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Identifying natural compounds as multi-target-directed ligands against Alzheimer's disease: an in silico approach by Ambure, Pravin, Bhat, Jyotsna, Puzyn, Tomasz, Roy, Kunal

“…Alzheimer's disease (AD) is a multi-factorial disease, which can be simply outlined as an irreversible and progressive neurodegenerative disorder with an…”
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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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“NanoBRIDGES” software: Open access tools to perform QSAR and nano-QSAR modeling by Ambure, Pravin, Aher, Rahul Balasaheb, Gajewicz, Agnieszka, Puzyn, Tomasz, Roy, Kunal

“…Nanotechnology is a branch of science and technology that comes with lots of industrial applications and potential benefits to the society. But the risk…”
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Exploring structural requirements of imaging agents against Aβ plaques in Alzheimer's disease: a QSAR approach by Ambure, Pravin, Roy, Kunal

“…Exploring molecular imaging agents against the beta amyloid (Aβ) plaques for an early detection of Alzheimer's disease (AD) is one of the emerging research…”
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Cytotoxic and Antioxidant Activity of a Set of Hetero Bicylic Methylthiadiazole Hydrazones: A Structure-Activity Study by Kodisundaram, Paulrasu, Duraikannu, Arul, Balasankar, Thirunavukkarasu, Sundarao Ambure, Pravin, Roy, Kunal

“…The current study highlights the in vitro antioxidant and antitumor activity of the previously-synthesized hydrazone derivatives against various free radicals…”
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Be aware of error measures. Further studies on validation of predictive QSAR models by Roy, Kunal, Das, Rudra Narayan, Ambure, Pravin, Aher, Rahul B.

“…Validation is the most crucial concept for development and application of quantitative structure–activity relationship (QSAR) models. The validation process…”
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How important is to detect systematic error in predictions and understand statistical applicability domain of QSAR models? by Roy, Kunal, Ambure, Pravin, Aher, Rahul B.

“…One of the important applications of quantitative structure-activity relationship (QSAR) models is to fill data gaps by predicting a given response property or…”
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CADD Modeling of Multi-Target Drugs Against Alzheimer's Disease by Ambure, Pravin, Roy, Kunal

“…Alzheimer's disease (AD) is a neurodegenerative disorder that is described by multiple factors linked with the progression of the disease. The currently…”
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Is it possible to improve the quality of predictions from an “intelligent” use of multiple QSAR/QSPR/QSTR models? by Roy, Kunal, Ambure, Pravin, Kar, Supratik, Ojha, Probir Kumar

“…Quantitative structure‐activity/property/toxicity relationship (QSAR/QSPR/QSTR) models are effectively employed to fill data gaps by predicting a given…”
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Pharmacophore mapping-based virtual screening followed by molecular docking studies in search of potential acetylcholinesterase inhibitors as anti-Alzheimer's agents by Ambure, Pravin, Kar, Supratik, Roy, Kunal

“…Alzheimer's disease (AD) is turning out to be one of the lethal diseases in older people. Acetylcholinesterase (AChE) is a crucial target in designing of drugs…”
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In vitro evaluation and in silico screening of synthetic acetylcholinesterase inhibitors bearing functionalized piperidine pharmacophores by Brahmachari, Goutam, Choo, CheeYan, Ambure, Pravin, Roy, Kunal

“…[Display omitted] A series of densely functionalized piperidine (FP) scaffolds was synthesized following a diastereoselective one-pot multicomponent protocol…”
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Advances in quantitative structure-activity relationship models of anti-Alzheimer's agents by Ambure, Pravin, Roy, Kunal

“…Alzheimer's disease (AD) is one of the lethal diseases, mainly affecting older people. The unclear root cause and involvement of various enzymes in the…”
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QSAR-Co: An Open Source Software for Developing Robust Multitasking or Multitarget Classification-Based QSAR Models by Ambure, Pravin, Halder, Amit Kumar, González Díaz, Humbert, Cordeiro, M. Natália D. S

“…Quantitative structure–activity relationships (QSAR) modeling is a well-known computational technique with wide applications in fields such as drug design,…”
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New Workflow for QSAR Model Development from Small Data Sets: Small Dataset Curator and Small Dataset Modeler. Integration of Data Curation, Exhaustive Double Cross-Validation, and a Set of Optimal Model Selection Techniques by Ambure, Pravin, Gajewicz-Skretna, Agnieszka, Cordeiro, M. Natalia D. S, Roy, Kunal

“…Quantitative structure–activity relationship (QSAR) modeling is a well-known in silico technique with extensive applications in several major fields such as…”
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Turning deep-eutectic solvents into value-added products for CO2 capture: A desirability-based virtual screening study by Halder, Amit Kumar, Ambure, Pravin, Perez-Castillo, Yunierkis, Cordeiro, M. Natália D.S.

“…Carbon dioxide capture and storage is one of the primary mitigation approaches endorsed by current global climate change policies, since it is the largest…”
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Exploration of synthetic antioxidant flavonoid analogs as acetylcholinesterase inhibitors: an approach towards finding their quantitative structure–activity relationship by Karmakar, Abhijit, Ambure, Pravin, Mallick, Tamanna, Das, Sreeparna, Roy, Kunal, Begum, Naznin Ara

“…The binding interactions between acetylcholinesterase (AChE) and a series of antioxidant flavonoid analogs were studied by fluorescence spectroscopic assay…”
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G4-QuadScreen: A Computational Tool for Identifying Multi-Target-Directed Anticancer Leads against G-Quadruplex DNA by Bhat-Ambure, Jyotsna, Ambure, Pravin, Serrano-Candelas, Eva, Galiana-Roselló, Cristina, Gil-Martínez, Ariadna, Guerrero, Mario, Martin, Margarita, González-García, Jorge, García-España, Enrique, Gozalbes, Rafael

“…The study presents 'G4-QuadScreen', a user-friendly computational tool for identifying MTDLs against G4s. Also, it offers a few hit MTDLs based on in silico…”
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