LEADER 05335nam 2201645z- 450 001 9910557519403321 005 20231214133228.0 035 $a(CKB)5400000000044385 035 $a(oapen)https://directory.doabooks.org/handle/20.500.12854/76258 035 $a(EXLCZ)995400000000044385 100 $a20202201d2021 |y 0 101 0 $aeng 135 $aurmn|---annan 181 $ctxt$2rdacontent 182 $cc$2rdamedia 183 $acr$2rdacarrier 200 10$aComputational Approaches: Drug Discovery and Design in Medicinal Chemistry and Bioinformatics 210 $aBasel, Switzerland$cMDPI - Multidisciplinary Digital Publishing Institute$d2021 215 $a1 electronic resource (387 p.) 311 $a3-0365-2779-6 311 $a3-0365-2778-8 330 $aThis 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. 517 $aComputational Approaches 606 $aResearch & information: general$2bicssc 606 $aChemistry$2bicssc 610 $a3D-QSAR 610 $apharmacophore modeling 610 $aligand-based model 610 $aHDACs 610 $aisoform-selective histone deacetylase inhibitors 610 $aaminophenylbenzamide 610 $ahERG toxicity 610 $adrug discovery 610 $afingerprints 610 $amachine learning 610 $adeep learning 610 $agene expression signature 610 $adrug repositioning approaches 610 $aRNA expression regulation 610 $ahigh-throughput virtual screening 610 $adual-target lead discovery 610 $aneurodegenerative disorders 610 $aAlzheimer's disease 610 $adual mode of action 610 $amulti-modal 610 $anicotinic acetylcholine receptor 610 $aacetylcholinesterase 610 $amolecular docking 610 $amethotrexate 610 $adrug resistance 610 $ahuman dihydrofolate reductase 610 $avirtual screening 610 $amolecular dynamics simulation. 610 $aepitope binning 610 $aepitope mapping 610 $aepitope prediction 610 $aantibody:antigen interactions 610 $aprotein docking 610 $aglycoprotein D (gD) 610 $aherpes simplex virus fusion proteins 610 $aSrc inhibitors 610 $apharmacophore model 610 $amolecular dynamics simulations 610 $ain silico 610 $aCOX-2 inhibitors 610 $amolecular modeling 610 $asodium-glucose co-transporters 2 610 $aFimH 610 $auropathogenic bacteria 610 $aurinary tract infections 610 $adiabetes 610 $adrug-resistance mutations 610 $aHIV-2 protease 610 $astructural characterization 610 $ainduced structural deformations 610 $aSARS-CoV-2 610 $aCOVID-19 610 $amultiprotein inhibiting natural compounds 610 $aMD simulation 610 $a3CL-Pro 610 $aantivirals 610 $adocking simulations 610 $adrug repurposing 610 $aconsensus models 610 $abinding space 610 $aisomeric space 610 $aMRP4 610 $aSNPs 610 $avariants 610 $aprotein threading modeling 610 $amolecular dynamics 610 $abinding site 610 $ahTSPO 610 $aPK11195 610 $acholesterol 610 $ahomology modeling 610 $amolecular dynamics (MD) simulation 610 $acarbon nanotubes 610 $aStone-Wales defects 610 $ahaeckelite defects 610 $adoxorubicin encapsulation 610 $adrug delivery system 610 $abinding free energies 610 $anoncovalent interactions 610 $amain protease 610 $amutants 610 $ainhibitors 610 $aPF-00835231 610 $aMycobacterium tuberculosis 610 $atuberculosis 610 $aproteasome 610 $anatural compounds 610 $amultiscale 610 $amultitargeting 610 $apolypharmacology 610 $acomputational biology 610 $adrug repositioning 610 $astructural bioinformatics 610 $aproteomic signature 610 $askin aging 610 $aoxidative stress 610 $aaging progression mechanism 610 $agenome-wide genetic and epigenetic network (GWGEN) 610 $asystems medicine design 610 $amultiple-molecule drug 610 $aimmunoproteasome 610 $anon-covalent inhibitors 610 $aMD binding 610 $ametadynamics 610 $ainduced-fit docking 615 7$aResearch & information: general 615 7$aChemistry 700 $aTutone$b Marco$4edt$01289238 702 $aAlmerico$b Anna Maria$4edt 702 $aTutone$b Marco$4oth 702 $aAlmerico$b Anna Maria$4oth 906 $aBOOK 912 $a9910557519403321 996 $aComputational Approaches: Drug Discovery and Design in Medicinal Chemistry and Bioinformatics$93021125 997 $aUNINA