Consensus scoring model for the molecular docking study of mTOR kinase inhibitor

Journal of Molecular Graphics and Modelling

Volumn 79, Issue , 2018, Pages 81-87

  Li, Dong Dong ^a   Meng, Xiang Feng ^a   Wang, Qiang ^a   Yu, Pan ^a   Zhao, Lin Guo ^a   Zhang, Zheng Ping ^b   Wang, Zhen Zhong ^c   Xiao, Wei ^c  

^a NANJING FORESTRY UNIVERSITY   (China)

^b Jiangsu Chia Tai Tianqing Pharmaceutical Co Ltd   (China)

^c JIANGSU KANION PHARMACEUTICAL CO   (China)

Author keywords

Antitumor activity; Consensus scoring models; Ligand efficiency indices; Molecular docking; mTOR kinase inhibitors

Indexed keywords

EFFICIENCY; ENZYME INHIBITION; ENZYMES; LEAST SQUARES APPROXIMATIONS; LIGANDS; MAMMALS; MOLECULAR MODELING;

ANTI-TUMOR ACTIVITIES; CONSENSUS SCORING; EFFICIENCY INDEX; KINASE INHIBITORS; MOLECULAR DOCKING;

ANTIBIOTICS;

1 [4 [1 (1,4 DIOXASPIRO[4.5]DEC 8 YL) 4 (8 OXA 3 AZABICYCLO[3.2.1]OCT 3 YL) 1H PYRAZOLO[3,4 D]PYRIMIDIN 6 YL]PHENYL] 3 METHYLUREA; 2 AMINO 8 [4 (2 HYDROXYETHOXY)CYCLOHEXYL] 6 (6 METHOXY 3 PYRIDINYL) 4 METHYLPYRIDO[2,3 D]PYRIMIDIN 7(8H) ONE; 4 (4 AMINO 5 (7 METHOXY 1H INDOL 2 YL)IMIDAZO[5,1 F][1,2,4]TRIAZIN 7 YL)CYCLOHEXANECARBOXYLIC ACID; 5 (9 ISOPROPYL 8 METHYL 2 MORPHOLINO 9H PURIN 6 YL) 2 PYRIMIDINAMINE; 5 [2 (2,6 DIMETHYLMORPHOLINO) 4 MORPHOLINOPYRIDO[2,3 D]PYRIMIDIN 7 YL] 2 METHOXYBENZENEMETHANOL; APITOLISIB; AZD 8055; CC 115; CC 223; CZ 415; GDC 0349; GEDATOLISIB; GSK 1059615; LY 3023414; MAMMALIAN TARGET OF RAPAMYCIN; MAMMALIAN TARGET OF RAPAMYCIN INHIBITOR; OMIPALISIB; SAPANISERTIB; TORIN 1; TORKINIB; UNCLASSIFIED DRUG; VISTUSERTIB; VOXTALISIB; WAY 600; WYE 354; WYE 687; XL 388; LIGAND; PROTEIN BINDING; PROTEIN KINASE INHIBITOR; TARGET OF RAPAMYCIN KINASE;

ANALYTIC METHOD; ANALYTICAL PARAMETERS; ARTICLE; BINDING AFFINITY; CHEMICAL ANALYSIS; CHEMICAL INTERACTION; CONSENSUS SCORING MODEL; CONTROLLED STUDY; DRUG SCREENING; IC50; MATHEMATICAL ANALYSIS; MATHEMATICAL MODEL; MOLECULAR DOCKING; MOLECULAR MODEL; PARTIAL LEAST SQUARES REGRESSION; PRIORITY JOURNAL; PROTEIN STRUCTURE; ALGORITHM; CHEMISTRY; CONFORMATION; DRUG DESIGN; MOLECULAR DYNAMICS; QUANTITATIVE STRUCTURE ACTIVITY RELATION;

ALGORITHMS; DRUG DESIGN; LIGANDS; MOLECULAR CONFORMATION; MOLECULAR DOCKING SIMULATION; MOLECULAR DYNAMICS SIMULATION; PROTEIN BINDING; PROTEIN KINASE INHIBITORS; QUANTITATIVE STRUCTURE-ACTIVITY RELATIONSHIP; TOR SERINE-THREONINE KINASES;

EID: 85034103749     PISSN: 10933263     EISSN: 18734243     Source Type: Journal    
DOI: 10.1016/j.jmgm.2017.11.003     Document Type: Article

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