1. Computational Approaches: Drug Discovery and Design in Medicinal Chemistry and Bioinformatics.
- Author
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Tutone, Marco, Almerico, Anna Maria, and Tutone, Marco
- Subjects
Chemistry ,Research & information: general ,3CL-Pro ,3D-QSAR ,Alzheimer's disease ,COVID-19 ,COX-2 inhibitors ,FimH ,HDACs ,HIV-2 protease ,MD binding ,MD simulation ,MRP4 ,Mycobacterium tuberculosis ,PF-00835231 ,PK11195 ,RNA expression regulation ,SARS-CoV-2 ,SNPs ,Src inhibitors ,Stone-Wales defects ,acetylcholinesterase ,aging progression mechanism ,aminophenylbenzamide ,antibody:antigen interactions ,antivirals ,binding free energies ,binding site ,binding space ,carbon nanotubes ,cholesterol ,computational biology ,consensus models ,deep learning ,diabetes ,docking simulations ,doxorubicin encapsulation ,drug delivery system ,drug discovery ,drug repositioning ,drug repositioning approaches ,drug repurposing ,drug resistance ,drug-resistance mutations ,dual mode of action ,dual-target lead discovery ,epitope binning ,epitope mapping ,epitope prediction ,fingerprints ,gene expression signature ,genome-wide genetic and epigenetic network (GWGEN) ,glycoprotein D (gD) ,hERG toxicity ,hTSPO ,haeckelite defects ,herpes simplex virus fusion proteins ,high-throughput virtual screening ,homology modeling ,human dihydrofolate reductase ,immunoproteasome ,in silico ,induced structural deformations ,induced-fit docking ,inhibitors ,isoform-selective histone deacetylase inhibitors ,isomeric space ,ligand-based model ,machine learning ,main protease ,metadynamics ,methotrexate ,molecular docking ,molecular dynamics ,molecular dynamics (MD) simulation ,molecular dynamics simulation ,molecular dynamics simulations ,molecular modeling ,multi-modal ,multiple-molecule drug ,multiprotein inhibiting natural compounds ,multiscale ,multitargeting ,mutants ,n/a ,natural compounds ,neurodegenerative disorders ,nicotinic acetylcholine receptor ,non-covalent inhibitors ,noncovalent interactions ,oxidative stress ,pharmacophore model ,pharmacophore modeling ,polypharmacology ,proteasome ,protein docking ,protein threading modeling ,proteomic signature ,skin aging ,sodium-glucose co-transporters 2 ,structural bioinformatics ,structural characterization ,systems medicine design ,tuberculosis ,urinary tract infections ,uropathogenic bacteria ,variants ,virtual screening - Abstract
Summary: This book is a collection of original research articles in the field of computer-aided drug design. It reports the use of current and validated computational approaches applied to drug discovery as well as the development of new computational tools to identify new and more potent drugs.