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In Silico Strategies for Prospective Drug Repositionings
| In Silico Strategies for Prospective Drug Repositionings |
| Autore | Udrescu Lucreția |
| Pubbl/distr/stampa | Basel, : MDPI - Multidisciplinary Digital Publishing Institute, 2022 |
| Descrizione fisica | 1 electronic resource (288 p.) |
| Soggetto topico |
Medicine
Pharmaceutical industries |
| Soggetto non controllato |
COVID-19
drug repurposing topological data analysis persistent Betti function SARS-CoV-2 network-based pharmacology combination therapy nucleoside GS-441524 fluoxetine synergy antidepressant natural compounds QSAR molecular docking drug repositioning UK Biobank vaccine LC-2/ad cell line drug discovery docking MM-GBSA calculation molecular dynamics cytotoxicity assay GWAS multiple sclerosis oxidative stress repurposing ADME-Tox bioinformatics complex network analysis modularity clustering ATC code hidradenitis suppurativa acne inversa transcriptome proteome comorbid disorder biomarker signaling pathway druggable gene drug-repositioning MEK inhibitor MM/GBSA Glide docking MD simulation MM/PBSA single-cell RNA sequencing pulmonary fibrosis biological networks p38α MAPK allosteric inhibitors in silico screening computer-aided drug discovery network analysis psychiatric disorders medications psychiatry mental disorders toxoplasmosis Toxoplasma gondii in vitro screening drug targets drug-disease interaction target-disease interaction DPP4 inhibitors lipid rafts |
| ISBN | 3-0365-6133-1 |
| Formato | Materiale a stampa  |
| Livello bibliografico | Monografia |
| Lingua di pubblicazione | eng |
| Record Nr. | UNINA-9910639987703321 |
Udrescu Lucreția
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| Basel, : MDPI - Multidisciplinary Digital Publishing Institute, 2022 | ||
| Materiale a stampa | ||
| Lo trovi qui: Univ. Federico II | ||
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Molecular Modeling in Drug Design
| Molecular Modeling in Drug Design |
| Autore | Wade Rebecca |
| Pubbl/distr/stampa | MDPI - Multidisciplinary Digital Publishing Institute, 2019 |
| Descrizione fisica | 1 online resource (220 p.) |
| Soggetto topico | Chemistry |
| Soggetto non controllato |
adenosine
adenosine receptor adenosine receptors adhesion aggregation all-atom molecular dynamics simulation allosterism Alzheimer's disease amyloid fibrils AR ligands artificial intelligence AutoGrid binding affinity biophenols boron cluster cosolvent molecular dynamics de novo design deep learning density-based clustering docking drug design drug discovery dynamic light scattering enzymatic assays EphA2-ephrin A1 extracellular loops FimH fragment screening grid maps human ecto-5?-nucleotidase hyperlipidemia in silico screening interaction energy ligand binding ligand-protofiber interactions mechanical stability metadynamics method development molecular docking molecular dynamics molecular dynamics simulation molecular modeling molecular recognition natural compounds neural networks PPI inhibition probe energies promiscuous mechanism property prediction protein protein interactions protein-peptide interactions proteins quantitative structure-activity relationship (QSAR) quantitative structure-property prediction (QSPR) rational drug design resultant dipole moment scoring function solvent effect squalene synthase (SQS) steered molecular dynamics structure-based drug design target-focused pharmacophore modeling Traditional Chinese Medicine turbidimetry virtual screening |
| Formato | Materiale a stampa |
| Livello bibliografico | Monografia |
| Lingua di pubblicazione | eng |
| Record Nr. | UNINA-9910346839403321 |
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Wade Rebecca
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| MDPI - Multidisciplinary Digital Publishing Institute, 2019 | ||
| Materiale a stampa | ||
| Lo trovi qui: Univ. Federico II | ||
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