194 results on '"Martinez-Mayorga, Karina"'
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2. Improving reproducibility and reusability in the Journal of Cheminformatics
3. A look back at a pilot of the citation typing ontology
4. Are new ideas harder to find? A note on incremental research and Journal of Cheminformatics’ Scientific Contribution Statement
5. Epilogue to the Gerald Maggiora Festschrift: a tribute to an exemplary mentor, colleague, collaborator, and innovator
6. Subtle structural differences of nucleotide analogs may impact SARS-CoV-2 RNA-dependent RNA polymerase and exoribonuclease activity
7. Glossary of terms used in chemoinformatics of natural products: advanced concepts and applications
8. 8 Toxicity of secondary metabolites
9. Union is strength: antiviral and anti-inflammatory drugs for COVID-19
10. The pursuit of accurate predictive models of the bioactivity of small molecules.
11. Bias-inducing allosteric binding site in mu-opioid receptor signaling
12. 14. Prediction of toxicity of secondary metabolites
13. Glossary of terms used in chemoinformatics of natural products: fundamental principles
14. Mu-Opioid receptor biased ligands: A safer and painless discovery of analgesics?
15. Modifications in the piperazine ring of nucleozin affect anti-influenza activity
16. Software and Online Resources: Perspectives and Potential Applications
17. Chemoinformatics Analysis and Structural Similarity Studies of Food-Related Databases
18. Validation of a Computationally Efficient Model of the Mu-Opioid Receptor.
19. Database fingerprint (DFP): an approach to represent molecular databases
20. QuBiLS-MAS, open source multi-platform software for atom- and bond-based topological (2D) and chiral (2.5D) algebraic molecular descriptors computations
21. Targeting cancer-specific glycans by cyclic peptide lectinomimics
22. The OECD Principles for (Q)SAR Models in the Context of Knowledge Discovery in Databases (KDD)
23. Cruzain inhibitors: efforts made, current leads and a structural outlook of new hits
24. Modifications in the piperazine ring of nucleozin affects anti-influenza activity
25. Synthesis, anti-inflammatory activity and modeling studies of cycloartane-type terpenes derivatives isolated from Parthenium argentatum
26. A theoretical biogenesis overview of diterpenes isolated from Salvia microphylla
27. Cheminformatics of Natural Products - Volume 2 Advanced Concepts and Applications
28. Furin inhibitors: Importance of the positive formal charge and beyond
29. Identification of benzoylisoquinolines as potential anti-Chagas agents
30. List of Contributors
31. Role of Nutrition in Epigenetics and Recent Advances of In Silico Studies
32. Two Protonation Switches Control Rhodopsin Activation in Membranes
33. Encoding mu-opioid receptor biased agonism with interaction fingerprints
34. Biased agonism in the mu-opioid receptor
35. Interaction Fingerprints and Their Applications to Identify Hot Spots
36. Rationality over fashion and hype in drug design
37. Identification of potent and compartment-selective small molecule furin inhibitors using cell-based assays
38. Identification, structure–activity relationships and molecular modeling of potent triamine and piperazine opioid ligands
39. Synthesis, in vitro and computational studies of protein tyrosine phosphatase 1B inhibition of a small library of 2-arylsulfonylaminobenzothiazoles with antihyperglycemic activity
40. The Interplay Between Molecular Modeling and Chemoinformatics to Characterize Protein–Ligand and Protein–Protein Interactions Landscapes for Drug Discovery
41. Predictive Global Models of Cruzain Inhibitors with Large Chemical Coverage
42. Membrane Curvature Revisited—the Archetype of Rhodopsin Studied by Time-Resolved Electronic Spectroscopy
43. Conformation-opioid activity relationships of bicyclic guanidines from 3D similarity analysis
44. DiaNat-DB: a molecular database of antidiabetic compounds from medicinal plants
45. DARK Classics in Chemical Neuroscience: Salvinorin A
46. Manifestation of stereoselective effects on the calculated carbon-hydrogen bond lengths and one-bond (super 1)J(sub C-H) NMR coupling constants. Relative acceptor ability of the carbonyl (C=O), thiocarbonyl (C=S), and methylidene (C=CH2) groups toward C-H donor bonds
47. Chapter 2 Chemoinformatics—Applications in Food Chemistry
48. A validated and interpretable predictive model of cruzain inhibitors
49. The impact of chemoinformatics on drug discovery in the pharmaceutical industry
50. Prediction of toxicity of secondary metabolites
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