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Computational Approaches: Drug Discovery and Design in Medicinal Chemistry and Bioinformatics
| Computational Approaches: Drug Discovery and Design in Medicinal Chemistry and Bioinformatics |
| Autore | Tutone Marco |
| Pubbl/distr/stampa | Basel, Switzerland, : MDPI - Multidisciplinary Digital Publishing Institute, 2021 |
| Descrizione fisica | 1 electronic resource (387 p.) |
| Soggetto topico |
Research & information: general
Chemistry |
| Soggetto non controllato |
3D-QSAR
pharmacophore modeling ligand-based model HDACs isoform-selective histone deacetylase inhibitors aminophenylbenzamide hERG toxicity drug discovery fingerprints machine learning deep learning gene expression signature drug repositioning approaches RNA expression regulation high-throughput virtual screening dual-target lead discovery neurodegenerative disorders Alzheimer's disease dual mode of action multi-modal nicotinic acetylcholine receptor acetylcholinesterase molecular docking methotrexate drug resistance human dihydrofolate reductase virtual screening molecular dynamics simulation epitope binning epitope mapping epitope prediction antibody:antigen interactions protein docking glycoprotein D (gD) herpes simplex virus fusion proteins Src inhibitors pharmacophore model molecular dynamics simulations in silico COX-2 inhibitors molecular modeling sodium-glucose co-transporters 2 FimH uropathogenic bacteria urinary tract infections diabetes drug-resistance mutations HIV-2 protease structural characterization induced structural deformations SARS-CoV-2 COVID-19 multiprotein inhibiting natural compounds MD simulation 3CL-Pro antivirals docking simulations drug repurposing consensus models binding space isomeric space MRP4 SNPs variants protein threading modeling molecular dynamics binding site hTSPO PK11195 cholesterol homology modeling molecular dynamics (MD) simulation carbon nanotubes Stone-Wales defects haeckelite defects doxorubicin encapsulation drug delivery system binding free energies noncovalent interactions main protease mutants inhibitors PF-00835231 Mycobacterium tuberculosis tuberculosis proteasome natural compounds multiscale multitargeting polypharmacology computational biology drug repositioning structural bioinformatics proteomic signature skin aging oxidative stress aging progression mechanism genome-wide genetic and epigenetic network (GWGEN) systems medicine design multiple-molecule drug immunoproteasome non-covalent inhibitors MD binding metadynamics induced-fit docking |
| Formato | Materiale a stampa  |
| Livello bibliografico | Monografia |
| Lingua di pubblicazione | eng |
| Altri titoli varianti | Computational Approaches |
| Record Nr. | UNINA-9910557519403321 |
Tutone Marco
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| Basel, Switzerland, : MDPI - Multidisciplinary Digital Publishing Institute, 2021 | ||
| Materiale a stampa | ||
| Lo trovi qui: Univ. Federico II | ||
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Epitope discovery and synthetic vaccine design / / topic editors, Clarisa Beatriz Palatnik-de-Sousa, Universidade Federal de Rio de Janeiro and Instituto Nacional de Ci encia e Tecnologia de Investiga c ao em Imunologia, Brazil, Irene da Silva Soares, Universidade de S ao Paulo, Brazil, Daniela Santoro Rosa, Universidade Federal de S ao Paulo and Instituto Nacional de Ci encia e Tecnologia de Investiga c ao em Imunologia, Brazil
| Epitope discovery and synthetic vaccine design / / topic editors, Clarisa Beatriz Palatnik-de-Sousa, Universidade Federal de Rio de Janeiro and Instituto Nacional de Ci encia e Tecnologia de Investiga c ao em Imunologia, Brazil, Irene da Silva Soares, Universidade de S ao Paulo, Brazil, Daniela Santoro Rosa, Universidade Federal de S ao Paulo and Instituto Nacional de Ci encia e Tecnologia de Investiga c ao em Imunologia, Brazil |
| Pubbl/distr/stampa | Frontiers Media SA, 2018 |
| Descrizione fisica | 1 electronic resource (284 p.) |
| Disciplina | 616.07/92 |
| Collana | Frontiers Research Topics |
| Soggetto topico | Antigens |
| Soggetto non controllato |
B-cell epitopes
in silico analysis epitope prediction multiepitope vaccines carbohydrate vaccines epitope vaccines synthetic vaccines immunoinformatics T-cell epitopes |
| Formato | Materiale a stampa |
| Livello bibliografico | Monografia |
| Lingua di pubblicazione | eng |
| Record Nr. | UNINA-9910688557103321 |
| Frontiers Media SA, 2018 | ||
| Materiale a stampa | ||
| Lo trovi qui: Univ. Federico II | ||
| ||