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AncPhore: A versatile tool for anchor pharmacophore steered drug discovery with applications in discovery of new inhibitors targeting metallo-ß-lactamases and indoleamine/tryptophan 2,3-dioxygenases.
Dai, Qingqing; Yan, Yuhang; Ning, Xiangli; Li, Gen; Yu, Junlin; Deng, Ji; Yang, Lingling; Li, Guo-Bo.
Afiliação
  • Dai Q; 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.
  • Yan Y; 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.
  • Ning X; 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.
  • Li G; 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.
  • Yu J; 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.
  • Deng J; 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.
  • Yang L; College of Food and Bioengineering, Xihua University, Chengdu 610039, China.
  • Li GB; 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.
Acta Pharm Sin B ; 11(7): 1931-1946, 2021 Jul.
Article em En | MEDLINE | ID: mdl-34386329
Palavras-chave
AMPC, asian mouse phenotyping consortium; AP, anchor pharmacophore; AR, aromatic ring; AUC, area under the curve; Anchor pharmacophore; BACE1, beta-secretase 1; BRD4, bromodomain-containing protein 4; CA, carbonic anhydrase; CA2, carbonic anhydrase 2; CDK2, cyclin-dependent kinase 2; CTS, cathepsins; CV, covalent bonding; CatK, cathepsin K; EF, enrichment factor; EX, exclusion volume; GA, genetic algorithm; HA, hydrogen-bond acceptor; HD, hydrogen-bond donor; HIV-P, human immunodeficiency virus protease; HIV1-P, human immunodeficiency virus type 1 protease; HY, hydrophobic; IDO1, indoleamine 2,3-dioxygenase 1; IMP, imipenemase; Indoleamine 2,3-dioxygenase; LE, ligand efficiency; MAPK14, mitogen-activated protein kinase 14; MB, metal coordination; MBL, metallo-ß-lactamase; MIC, minimum inhibitory concentration; MMP, matrix metalloproteinase; MMP13, matrix metallopeptidase 13; Metallo-ß-lactamase; Metalloenzyme; NDM, new delhi MBL; NE, negatively charged center; NP, without anchor pharmacophore features; PO, positively charged center; RMSD, root mean square deviation; ROC curve, receiver operating characteristic curve; ROCK1, rho-associated protein kinase 1; RT, reverse transcriptase; RTK, receptor tyrosine kinase; SBL, serine beta lactamase; SSEL, secondary structure element length; STK, serine threonine kinase; TDO, tryptophan 2,3-dioxygenase; TDSS, torsion-driving systematic search; TNKS2, tankyrase 2; Tryptophan 2,3-dioxygenase; VEGFR2, vascular endothelial growth factor receptor 2; VIM, verona integron-encoded MBL; Virtual screening

Texto completo: 1 Coleções: 01-internacional Base de dados: MEDLINE Tipo de estudo: Prognostic_studies Idioma: En Revista: Acta Pharm Sin B Ano de publicação: 2021 Tipo de documento: Article País de afiliação: China

Texto completo: 1 Coleções: 01-internacional Base de dados: MEDLINE Tipo de estudo: Prognostic_studies Idioma: En Revista: Acta Pharm Sin B Ano de publicação: 2021 Tipo de documento: Article País de afiliação: China
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