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In Silico Approaches in Drug Design
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This reprint is a collection of 31 original papers and four reviews, published from 2021 to 2022, focused on the application of a wide range of computational tools in medicinal chemistry projects: from molecular docking to artificial intelligence approaches. Applications of in silico tools are crucial in the early stages of drug design, such as planning more efficient and economic synthetic routes for chemical administration, screening of huge databases, as well as proposing hypotheses for probable mechanisms of action of drugs in macromolecular targets. Such endeavors are extremely complex and require the usage of modern and sophisticated approaches, such as artificial intelligence, data mining, computational molecular simulations through classical mechanics and quantum mechanics, molecular docking, chemoinformatics, applied mathematics, and biostatistics.
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Keywords
- ADME
- ADMET
- ADMET profiling
- AlphaFold
- Alzheimer’s disease
- anti-CRISPR proteins
- anticancer compounds
- antimicrobial peptide database
- antimicrobial peptides
- antiprotozoal evaluation
- antiviral peptides
- artificial intelligence
- arylsulfonamide
- ATP-competitive inhibitors
- autism spectrum disorder (ASD)
- autoencoder
- bacteriophages
- biased signaling
- binding energies
- binding free energy
- bioactivity descriptors
- Bioinformatics
- biological assays
- Cancer
- caspase-6
- catechol-O-methyltransferase
- cervical cancer management
- Chagas
- chemical space
- Chemistry
- circular dichroism
- cocaine addiction
- Computational biology
- computational drug design
- computational drug discovery
- computational residue scanning
- computer drug design
- computer-aid drug design
- computer-aided drug design
- conformal prediction
- COVID-19
- cyclooxygenase
- Cytotoxicity
- DAT
- database filtering technology
- deep learning
- deep neural network
- DNA intercalating agents
- docking
- docking benchmark
- Drug Design
- Drug Discovery
- drug repurposing
- Drugs
- E6 inhibitors
- Ebola Virus
- embeddings
- ERK signalling
- Flavonoids
- Fluorescence spectroscopy
- fragment-based ligand discovery
- free energy
- G protein-coupled receptor
- G-quadruplex DNA
- gated recurrent unit
- gene descriptors
- gene regulating effects
- GlyT1
- heat shock protein
- high-performance computers and accelerators
- hit identification
- homology modeling
- HSP70
- Hsp90
- human papillomavirus
- hydrogen-bond surrogate
- IDO1
- immunology
- in silico ADMET
- in silico prediction
- in silico studies
- In-silico drug design
- inhibitor
- Inhibitors
- intellectual disability (ID)
- KRASG12C
- L-type calcium channel
- leishmaniasis
- library of integrated network-based cellular signatures (LINCS)
- ligand-based pharmacophore modeling
- lipoxygenase
- Longevity
- Machine learning
- main protease, Mpro
- mangrove natural products
- manifold learning
- Marine Natural Products
- Mass Spectrometry
- Mathematics & science
- MD
- MD simulation
- MD simulations
- membrane disruption
- membrane proteins
- Merkel cell carcinomas
- Merkel cell polyomavirus
- MM-GBSA
- MolAr
- molecular design
- molecular docking
- molecular dynamic simulation
- Molecular Dynamics
- molecular dynamics simulations
- molecular fingerprints
- molecular mechanics Poisson–Boltzmann surface area
- molecular modeling
- molecular modelling
- mTOR kinase
- multiscale
- multitarget
- mutagenesis
- Mycobacterium tuberculosis
- mycolic acid methyltransferases
- naphthoquinones
- natural-like compounds
- non-steroidal anti-inflammatory drugs
- NSP3
- nucleotide-binding domain
- Parallelization
- parkinson’s disease
- peptide design
- Permeability
- pharmacophore modeling
- pharmacophores
- piperlongumine
- polypharmacology
- principal component analysis
- prokaryotic defence mechanisms
- protein drug
- protein–protein interaction
- QSAR
- QSAR modeling
- random forest
- Ras
- RasGRF1
- rdkit
- RdRp
- recurrent neural network
- Reference, information & interdisciplinary subjects
- Research & information: general
- RVFV
- SARS coronavirus
- SARS-CoV-2
- SARS-CoV-2 main protease
- Schizophrenia
- skin sensitization
- Smallpox
- structural biology
- structural modeling
- structure-based drug design
- structure-based pharmacophore modeling
- structure-based virtual screening
- sulfonamides
- T-type calcium channel blocker
- TCM
- telomerase inhibitors
- TERRA
- thymidylate kinase
- Tox21
- toxicity prediction
- transfer learning
- Variola virus
- virtual drug screening
- virtual screening
- α-glucosidase
Links
DOI: 10.3390/books978-3-0365-5383-2Editions