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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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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 electronic resource (220 p.) |
| Soggetto non controllato |
metadynamics
natural compounds virtual screening probe energies molecular dynamics simulation human ecto-5?-nucleotidase neural networks quantitative structure-activity relationship (QSAR) artificial intelligence allosterism in silico screening drug discovery amyloid fibrils mechanical stability adenosine receptors adenosine receptor ligand binding promiscuous mechanism AutoGrid dynamic light scattering resultant dipole moment density-based clustering Alzheimer’s disease drug design biophenols enzymatic assays all-atom molecular dynamics simulation fragment screening adenosine docking molecular docking cosolvent molecular dynamics turbidimetry squalene synthase (SQS) molecular recognition protein-peptide interactions extracellular loops FimH binding affinity rational drug design de novo design hyperlipidemia AR ligands aggregation property prediction PPI inhibition deep learning proteins quantitative structure-property prediction (QSPR) protein protein interactions boron cluster target-focused pharmacophore modeling ligand–protofiber interactions structure-based drug design scoring function grid maps solvent effect adhesion molecular dynamics Traditional Chinese Medicine steered molecular dynamics interaction energy EphA2-ephrin A1 molecular modeling method development |
| 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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