54 results on '"Roy, Kunal"'
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2. Enhanced Catalytic Reduction and Electrochemical Sensing Properties of Magnetic Fe3O4@benzothiazole-Cu(II) Nanoparticles
3. Chemometric modeling of pharmaceuticals for partitioning between sludge and aqueous phase during the wastewater treatment process
4. AI and ML for small molecule drug discovery in the big data era II
5. The application of chemical similarity measures in an unconventional modeling framework c-RASAR along with dimensionality reduction techniques to a representative hepatotoxicity dataset
6. Dedicated orthopaedic elective unit: our experience from a district general hospital
7. Computational modeling of PET imaging agents for vesicular acetylcholine transporter (VAChT) protein binding affinity: application of 2D-QSAR modeling and molecular docking techniques
8. Image-Based Potato Phoma Blight Severity Analysis Through Deep Learning
9. Exploring quantitative structure–property relationship models for environmental fate assessment of petroleum hydrocarbons
10. Electrochemical investigation of silk G/MoS2/PDOT: PSS synthesized using supercritical fluid approach
11. First report on soil ecotoxicity prediction against Folsomia candida using intelligent consensus predictions and chemical read-across
12. First report of q-RASAR modeling toward an approach of easy interpretability and efficient transferability
13. Repurposing FDA approved drugs as possible anti-SARS-CoV-2 medications using ligand-based computational approaches: sum of ranking difference-based model selection
14. Study on the DC supply and charging effect on the growth of carbon nanotubes and their electrochemical properties
15. Recent Advances on Modelling the Toxicity of Environmental Pollutants for Risk Assessment: from Single Pollutants to Mixtures
16. Prediction reliability of QSAR models: an overview of various validation tools
17. Combination chemotherapy versus temozolomide for patients with methylated MGMT (m-MGMT) glioblastoma: results of computational biological modeling to predict the magnitude of treatment benefit
18. Applications of chem-bioinformatic, chemometric and machine learning approaches for COVID-19 related research
19. QSAR and QSAAR modeling of nitroimidazole sulfonamide radiosensitizers: application of small dataset modeling
20. Therapeutics for COVID-19: from computation to practices—where we are, where we are heading to
21. First report on chemometric modeling of hydrolysis half-lives of organic chemicals
22. Chemometric modeling of PET imaging agents for diagnosis of Parkinson’s disease: a QSAR approach
23. InceptGI: a ConvNet-Based Classification Model for Identifying Goat Breeds in India
24. Exploration of nitroimidazoles as radiosensitizers: application of multilayered feature selection approach in QSAR modeling
25. Qualitative model optimization of almond (Terminalia catappa) oil using soxhlet extraction in type-2 fuzzy environment
26. Application of multilayered strategy for variable selection in QSAR modeling of PET and SPECT imaging agents as diagnostic agents for Alzheimer’s disease
27. Special issue of molecular diversity on “AI and ML for small molecule drug discovery in the big data era”
28. Exploration of synthetic antioxidant flavonoid analogs as acetylcholinesterase inhibitors: an approach towards finding their quantitative structure–activity relationship
29. QSAR modeling of PET imaging agents for the diagnosis of Parkinson’s disease targeting dopamine receptor
30. Synthesis of potential bio-adsorbent from Indian Neem leaves (Azadirachta indica) and its optimization for malachite green dye removal from industrial wastes using response surface methodology: kinetics, isotherms and thermodynamic studies
31. Structural exploration of PPARγ modulators through pharmacophore mapping, fragment-based design, docking, and molecular dynamics simulation analyses
32. QSAR and pharmacophore modeling of diverse aminothiazoles and aminopyridines for antimalarial potency against multidrug-resistant Plasmodium falciparum
33. Exploring structural requirement, pharmacophore modeling, and de novo design of LRRK2 inhibitors using homology modeling approach
34. Modeling bioconcentration factor (BCF) using mechanistically interpretable descriptors computed from open source tool “PaDEL-Descriptor”
35. Molecular diversity: at a crossroads
36. Preliminary Studies on Model Development for Rodent Toxicity and Its Interspecies Correlation with Aquatic Toxicities of Pharmaceuticals
37. Advances in QSPR/QSTR models of ionic liquids for the design of greener solvents of the future
38. QSPR with extended topochemical atom (ETA) indices. 4. Modeling aqueous solubility of drug like molecules and agrochemicals following OECD guidelines
39. In silico development, validation and comparison of predictive QSAR models for lipid peroxidation inhibitory activity of cinnamic acid and caffeic acid derivatives using multiple chemometric and cheminformatics tools
40. Development of multiple QSAR models for consensus predictions and unified mechanistic interpretations of the free-radical scavenging activities of chromone derivatives
41. Mosquito larvicidal studies of some chalcone analogues and their derived products: structure–activity relationship analysis
42. Docking and 3D-QSAR studies of diverse classes of human aromatase (CYP19) inhibitors
43. Pharmacophore mapping of arylamino-substituted benzo[b]thiophenes as free radical scavengers
44. Docking and 3D-QSAR studies of acetohydroxy acid synthase inhibitor sulfonylurea derivatives
45. Docking and 3D QSAR studies of protoporphyrinogen oxidase inhibitor 3H-pyrazolo[3,4-d][1,2,3]triazin-4-one derivatives
46. QSAR modeling for lipid peroxidation inhibition potential of flavonoids using topological and structural parameters
47. QSAR modeling of antiradical and antioxidant activities of flavonoids using electrotopological state (E-State) atom parameters
48. QSTR with extended topochemical atom (ETA) indices. VI. Acute toxicity of benzene derivatives to tadpoles (Rana japonica)
49. Exploring 3D-QSAR of thiazole and thiadiazole derivatives as potent and selective human adenosine A3 receptor antagonists+
50. QSPR modeling of the water solubility of diverse functional aliphatic compounds by optimization of correlation weights of local graph invariants
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