换一批AncPhore: A versatile tool for anchor pharmacophore steered drug discovery with applications in discovery of new inhibitors targeting metallo-<i>β</i>-lactamases and indoleamine/tryptophan 2,3-dioxygenases.
第一作者：
Qingqing,Dai
第一单位：
Key Laboratory of Drug-Targeting and Drug Delivery System of the Education Ministry and Sichuan Province, Department of Medicinal Chemistry, West China School of Pharmacy, Sichuan University, Chengdu 610041, China.
作者：
关键词
AMPC, asian mouse phenotyping consortiumAP, anchor pharmacophoreAR, aromatic ringAUC, area under the curveAnchor pharmacophoreBACE1, beta-secretase 1BRD4, bromodomain-containing protein 4CA, carbonic anhydraseCA2, carbonic anhydrase 2CDK2, cyclin-dependent kinase 2CTS, cathepsinsCV, covalent bondingCatK, cathepsin KEF, enrichment factorEX, exclusion volumeGA, genetic algorithmHA, hydrogen-bond acceptorHD, hydrogen-bond donorHIV-P, human immunodeficiency virus proteaseHIV1-P, human immunodeficiency virus type 1 proteaseHY, hydrophobicIDO1, indoleamine 2,3-dioxygenase 1IMP, imipenemaseIndoleamine 2,3-dioxygenaseLE, ligand efficiencyMAPK14, mitogen-activated protein kinase 14MB, metal coordinationMBL, metallo-β-lactamaseMIC, minimum inhibitory concentrationMMP, matrix metalloproteinaseMMP13, matrix metallopeptidase 13Metallo-β-lactamaseMetalloenzymeNDM, new delhi MBLNE, negatively charged centerNP, without anchor pharmacophore featuresPO, positively charged centerRMSD, root mean square deviationROC curve, receiver operating characteristic curveROCK1, rho-associated protein kinase 1RT, reverse transcriptaseRTK, receptor tyrosine kinaseSBL, serine beta lactamaseSSEL, secondary structure element lengthSTK, serine threonine kinaseTDO, tryptophan 2,3-dioxygenaseTDSS, torsion-driving systematic searchTNKS2, tankyrase 2Tryptophan 2,3-dioxygenaseVEGFR2, vascular endothelial growth factor receptor 2VIM, verona integron-encoded MBLVirtual screening
DOI
10.1016/j.apsb.2021.01.018
PMID
34386329
发布时间
2021-08-14
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Acta pharmaceutica Sinica. B
2021年11卷7期
1931-1946页
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