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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.

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 --- n/a --- Alzheimer's disease --- sodium-glucose co-transporters 2 --- Stone-Wales defects