换一批Unravelling novel congeners from acetyllysine mimicking ligand targeting a lysine acetyltransferase PCAF bromodomain.
第一单位：
a Computer Aided Drug Design and Molecular Modelling Lab, Department of Bioinformatics , Alagappa University , Karaikudi , Tamil Nadu 630004 , India.
作者：
关键词
ADME; Adsorption distribution metabolism and excretionAIDS; Acquired immune deficiency syndromeBEDROC; Boltzmann-enhanced discrimination of receiver operating characteristicBET; Bromo- and extra-terminal domainBRD; BromodomainDFT; Density functional theoryE-pharmacophoreEF; Enrichment factorFPF; False positive fractionsGB/SA; Generalized-born/surface areaHAT; Histone acetyltransferaseHIV; Human immunodeficiency virusHOMO; Highest occupied molecular orbitalHTVS; High throughput virtual screeningIFD; Induced fit dockingLUMO; Lowest unoccupied molecular orbitalLysine acetyltransferaseMESP; Molecular electrostatic potentialNUT; Nuclear protein in testisOPLS; Optimized potentials for liquid simulationsPBC; Periodic boundary conditionPCAF bromodomainPCAF; p300/CBP associated factorPME; Particle mesh EwaldRESPA; Reference system propagator algorithmROC; Receiver operating characteristicSBVS; Structure-based virtual screeningSGB; Surface generalized bornSP; Standard precisionSPE; Single-point energy calculationTPF; True positive fractionsXP; Extra precisiondensity functional theorymolecular dynamics simulationvdW; van der Waals
医学主题词
算法(Algorithms);结合部位(Binding Sites);结晶学, X线(Crystallography, X-Ray);酶抑制剂(Enzyme Inhibitors);人类(Humans);配体(Ligands);分子动力学模拟(Molecular Dynamics Simulation);蛋白质结合(Protein Binding);小分子化合物库(Small Molecule Libraries);p300-CBP转录因子(p300-CBP Transcription Factors)
DOI
10.1080/07391102.2017.1415820
PMID
29228881
发布时间
2019-09-10
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