3D-QSAR and docking studies on 1-hydroxypyridin-2-one compounds as mutant isocitrate dehydrogenase 1 inhibitors
Mutation of isocitrate dehydrogenase 1 (IDH1) which is frequently found in certain cancers such as glioma, sarcoma and acute myeloid leukemia, has been proven to be a potent drug target for cancer therapy. In silico methodologies such as 3D-QSAR and molecular docking were performed to explore compou...
Ausführliche Beschreibung
Gespeichert in:
| Autor*in: |
Wang, Zhenya [verfasserIn] |
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E-Artikel |
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| Sprache: |
Englisch |
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2016transfer abstract |
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9 |
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| Übergeordnetes Werk: |
Enthalten in: Artificial neural network modelling of amido black dye sorption on iron composite nano material: Kinetics and thermodynamics studies - Ali, Imran ELSEVIER, 2017, New York, NY [u.a.] |
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| Übergeordnetes Werk: |
volume:1123 ; year:2016 ; day:5 ; month:11 ; pages:335-343 ; extent:9 |
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| DOI / URN: |
10.1016/j.molstruc.2016.06.044 |
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| 520 | |a Mutation of isocitrate dehydrogenase 1 (IDH1) which is frequently found in certain cancers such as glioma, sarcoma and acute myeloid leukemia, has been proven to be a potent drug target for cancer therapy. In silico methodologies such as 3D-QSAR and molecular docking were performed to explore compounds with better mutant isocitrate dehydrogenase 1 (MIDH1) inhibitory activity using a series of 40 newly reported 1-hydroxypyridin-2-one compounds as MIDH1 inhibitors. The satisfactory CoMFA and CoMSIA models obtained after internal and external cross-validation gave q 2 values of 0.691 and 0.535, r 2 values of 0.984 and 0.936, respectively. 3D contour maps generated from CoMFA and CoMSIA along with the docking results provided information about the structural requirements for better MIDH1 inhibitory activity. Based on the structure-activity relationship, 17 new potent molecules with better predicted activity than the most active compound in the literature have been designed. | ||
| 520 | |a Mutation of isocitrate dehydrogenase 1 (IDH1) which is frequently found in certain cancers such as glioma, sarcoma and acute myeloid leukemia, has been proven to be a potent drug target for cancer therapy. In silico methodologies such as 3D-QSAR and molecular docking were performed to explore compounds with better mutant isocitrate dehydrogenase 1 (MIDH1) inhibitory activity using a series of 40 newly reported 1-hydroxypyridin-2-one compounds as MIDH1 inhibitors. The satisfactory CoMFA and CoMSIA models obtained after internal and external cross-validation gave q 2 values of 0.691 and 0.535, r 2 values of 0.984 and 0.936, respectively. 3D contour maps generated from CoMFA and CoMSIA along with the docking results provided information about the structural requirements for better MIDH1 inhibitory activity. Based on the structure-activity relationship, 17 new potent molecules with better predicted activity than the most active compound in the literature have been designed. | ||
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10.1016/j.molstruc.2016.06.044 doi GBVA2016023000005.pica (DE-627)ELV019889291 (ELSEVIER)S0022-2860(16)30630-5 DE-627 ger DE-627 rakwb eng 540 540 DE-600 540 VZ 35.21 bkl Wang, Zhenya verfasserin aut 3D-QSAR and docking studies on 1-hydroxypyridin-2-one compounds as mutant isocitrate dehydrogenase 1 inhibitors 2016transfer abstract 9 nicht spezifiziert zzz rdacontent nicht spezifiziert z rdamedia nicht spezifiziert zu rdacarrier Mutation of isocitrate dehydrogenase 1 (IDH1) which is frequently found in certain cancers such as glioma, sarcoma and acute myeloid leukemia, has been proven to be a potent drug target for cancer therapy. In silico methodologies such as 3D-QSAR and molecular docking were performed to explore compounds with better mutant isocitrate dehydrogenase 1 (MIDH1) inhibitory activity using a series of 40 newly reported 1-hydroxypyridin-2-one compounds as MIDH1 inhibitors. The satisfactory CoMFA and CoMSIA models obtained after internal and external cross-validation gave q 2 values of 0.691 and 0.535, r 2 values of 0.984 and 0.936, respectively. 3D contour maps generated from CoMFA and CoMSIA along with the docking results provided information about the structural requirements for better MIDH1 inhibitory activity. Based on the structure-activity relationship, 17 new potent molecules with better predicted activity than the most active compound in the literature have been designed. Mutation of isocitrate dehydrogenase 1 (IDH1) which is frequently found in certain cancers such as glioma, sarcoma and acute myeloid leukemia, has been proven to be a potent drug target for cancer therapy. In silico methodologies such as 3D-QSAR and molecular docking were performed to explore compounds with better mutant isocitrate dehydrogenase 1 (MIDH1) inhibitory activity using a series of 40 newly reported 1-hydroxypyridin-2-one compounds as MIDH1 inhibitors. The satisfactory CoMFA and CoMSIA models obtained after internal and external cross-validation gave q 2 values of 0.691 and 0.535, r 2 values of 0.984 and 0.936, respectively. 3D contour maps generated from CoMFA and CoMSIA along with the docking results provided information about the structural requirements for better MIDH1 inhibitory activity. Based on the structure-activity relationship, 17 new potent molecules with better predicted activity than the most active compound in the literature have been designed. 1-Hydroxypyridin-2-ones Elsevier Mutant isocitrate dehydrogenase 1 inhibitors Elsevier 3D-QSAR Elsevier Molecular docking Elsevier Chang, Yiqun oth Han, Yushui oth Liu, Kangjia oth Hou, Jinsong oth Dai, Chengli oth Zhai, Yuanhao oth Guo, Jialiang oth Sun, Pinghua oth Lin, Jing oth Chen, Weimin oth Enthalten in Elsevier Ali, Imran ELSEVIER Artificial neural network modelling of amido black dye sorption on iron composite nano material: Kinetics and thermodynamics studies 2017 New York, NY [u.a.] (DE-627)ELV005044758 volume:1123 year:2016 day:5 month:11 pages:335-343 extent:9 https://doi.org/10.1016/j.molstruc.2016.06.044 Volltext GBV_USEFLAG_U GBV_ELV SYSFLAG_U SSG-OLC-PHA 35.21 Lösungen Flüssigkeiten Physikalische Chemie VZ AR 1123 2016 5 1105 335-343 9 045F 540 |
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10.1016/j.molstruc.2016.06.044 doi GBVA2016023000005.pica (DE-627)ELV019889291 (ELSEVIER)S0022-2860(16)30630-5 DE-627 ger DE-627 rakwb eng 540 540 DE-600 540 VZ 35.21 bkl Wang, Zhenya verfasserin aut 3D-QSAR and docking studies on 1-hydroxypyridin-2-one compounds as mutant isocitrate dehydrogenase 1 inhibitors 2016transfer abstract 9 nicht spezifiziert zzz rdacontent nicht spezifiziert z rdamedia nicht spezifiziert zu rdacarrier Mutation of isocitrate dehydrogenase 1 (IDH1) which is frequently found in certain cancers such as glioma, sarcoma and acute myeloid leukemia, has been proven to be a potent drug target for cancer therapy. In silico methodologies such as 3D-QSAR and molecular docking were performed to explore compounds with better mutant isocitrate dehydrogenase 1 (MIDH1) inhibitory activity using a series of 40 newly reported 1-hydroxypyridin-2-one compounds as MIDH1 inhibitors. The satisfactory CoMFA and CoMSIA models obtained after internal and external cross-validation gave q 2 values of 0.691 and 0.535, r 2 values of 0.984 and 0.936, respectively. 3D contour maps generated from CoMFA and CoMSIA along with the docking results provided information about the structural requirements for better MIDH1 inhibitory activity. Based on the structure-activity relationship, 17 new potent molecules with better predicted activity than the most active compound in the literature have been designed. Mutation of isocitrate dehydrogenase 1 (IDH1) which is frequently found in certain cancers such as glioma, sarcoma and acute myeloid leukemia, has been proven to be a potent drug target for cancer therapy. In silico methodologies such as 3D-QSAR and molecular docking were performed to explore compounds with better mutant isocitrate dehydrogenase 1 (MIDH1) inhibitory activity using a series of 40 newly reported 1-hydroxypyridin-2-one compounds as MIDH1 inhibitors. The satisfactory CoMFA and CoMSIA models obtained after internal and external cross-validation gave q 2 values of 0.691 and 0.535, r 2 values of 0.984 and 0.936, respectively. 3D contour maps generated from CoMFA and CoMSIA along with the docking results provided information about the structural requirements for better MIDH1 inhibitory activity. Based on the structure-activity relationship, 17 new potent molecules with better predicted activity than the most active compound in the literature have been designed. 1-Hydroxypyridin-2-ones Elsevier Mutant isocitrate dehydrogenase 1 inhibitors Elsevier 3D-QSAR Elsevier Molecular docking Elsevier Chang, Yiqun oth Han, Yushui oth Liu, Kangjia oth Hou, Jinsong oth Dai, Chengli oth Zhai, Yuanhao oth Guo, Jialiang oth Sun, Pinghua oth Lin, Jing oth Chen, Weimin oth Enthalten in Elsevier Ali, Imran ELSEVIER Artificial neural network modelling of amido black dye sorption on iron composite nano material: Kinetics and thermodynamics studies 2017 New York, NY [u.a.] (DE-627)ELV005044758 volume:1123 year:2016 day:5 month:11 pages:335-343 extent:9 https://doi.org/10.1016/j.molstruc.2016.06.044 Volltext GBV_USEFLAG_U GBV_ELV SYSFLAG_U SSG-OLC-PHA 35.21 Lösungen Flüssigkeiten Physikalische Chemie VZ AR 1123 2016 5 1105 335-343 9 045F 540 |
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10.1016/j.molstruc.2016.06.044 doi GBVA2016023000005.pica (DE-627)ELV019889291 (ELSEVIER)S0022-2860(16)30630-5 DE-627 ger DE-627 rakwb eng 540 540 DE-600 540 VZ 35.21 bkl Wang, Zhenya verfasserin aut 3D-QSAR and docking studies on 1-hydroxypyridin-2-one compounds as mutant isocitrate dehydrogenase 1 inhibitors 2016transfer abstract 9 nicht spezifiziert zzz rdacontent nicht spezifiziert z rdamedia nicht spezifiziert zu rdacarrier Mutation of isocitrate dehydrogenase 1 (IDH1) which is frequently found in certain cancers such as glioma, sarcoma and acute myeloid leukemia, has been proven to be a potent drug target for cancer therapy. In silico methodologies such as 3D-QSAR and molecular docking were performed to explore compounds with better mutant isocitrate dehydrogenase 1 (MIDH1) inhibitory activity using a series of 40 newly reported 1-hydroxypyridin-2-one compounds as MIDH1 inhibitors. The satisfactory CoMFA and CoMSIA models obtained after internal and external cross-validation gave q 2 values of 0.691 and 0.535, r 2 values of 0.984 and 0.936, respectively. 3D contour maps generated from CoMFA and CoMSIA along with the docking results provided information about the structural requirements for better MIDH1 inhibitory activity. Based on the structure-activity relationship, 17 new potent molecules with better predicted activity than the most active compound in the literature have been designed. Mutation of isocitrate dehydrogenase 1 (IDH1) which is frequently found in certain cancers such as glioma, sarcoma and acute myeloid leukemia, has been proven to be a potent drug target for cancer therapy. In silico methodologies such as 3D-QSAR and molecular docking were performed to explore compounds with better mutant isocitrate dehydrogenase 1 (MIDH1) inhibitory activity using a series of 40 newly reported 1-hydroxypyridin-2-one compounds as MIDH1 inhibitors. The satisfactory CoMFA and CoMSIA models obtained after internal and external cross-validation gave q 2 values of 0.691 and 0.535, r 2 values of 0.984 and 0.936, respectively. 3D contour maps generated from CoMFA and CoMSIA along with the docking results provided information about the structural requirements for better MIDH1 inhibitory activity. Based on the structure-activity relationship, 17 new potent molecules with better predicted activity than the most active compound in the literature have been designed. 1-Hydroxypyridin-2-ones Elsevier Mutant isocitrate dehydrogenase 1 inhibitors Elsevier 3D-QSAR Elsevier Molecular docking Elsevier Chang, Yiqun oth Han, Yushui oth Liu, Kangjia oth Hou, Jinsong oth Dai, Chengli oth Zhai, Yuanhao oth Guo, Jialiang oth Sun, Pinghua oth Lin, Jing oth Chen, Weimin oth Enthalten in Elsevier Ali, Imran ELSEVIER Artificial neural network modelling of amido black dye sorption on iron composite nano material: Kinetics and thermodynamics studies 2017 New York, NY [u.a.] (DE-627)ELV005044758 volume:1123 year:2016 day:5 month:11 pages:335-343 extent:9 https://doi.org/10.1016/j.molstruc.2016.06.044 Volltext GBV_USEFLAG_U GBV_ELV SYSFLAG_U SSG-OLC-PHA 35.21 Lösungen Flüssigkeiten Physikalische Chemie VZ AR 1123 2016 5 1105 335-343 9 045F 540 |
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10.1016/j.molstruc.2016.06.044 doi GBVA2016023000005.pica (DE-627)ELV019889291 (ELSEVIER)S0022-2860(16)30630-5 DE-627 ger DE-627 rakwb eng 540 540 DE-600 540 VZ 35.21 bkl Wang, Zhenya verfasserin aut 3D-QSAR and docking studies on 1-hydroxypyridin-2-one compounds as mutant isocitrate dehydrogenase 1 inhibitors 2016transfer abstract 9 nicht spezifiziert zzz rdacontent nicht spezifiziert z rdamedia nicht spezifiziert zu rdacarrier Mutation of isocitrate dehydrogenase 1 (IDH1) which is frequently found in certain cancers such as glioma, sarcoma and acute myeloid leukemia, has been proven to be a potent drug target for cancer therapy. In silico methodologies such as 3D-QSAR and molecular docking were performed to explore compounds with better mutant isocitrate dehydrogenase 1 (MIDH1) inhibitory activity using a series of 40 newly reported 1-hydroxypyridin-2-one compounds as MIDH1 inhibitors. The satisfactory CoMFA and CoMSIA models obtained after internal and external cross-validation gave q 2 values of 0.691 and 0.535, r 2 values of 0.984 and 0.936, respectively. 3D contour maps generated from CoMFA and CoMSIA along with the docking results provided information about the structural requirements for better MIDH1 inhibitory activity. Based on the structure-activity relationship, 17 new potent molecules with better predicted activity than the most active compound in the literature have been designed. Mutation of isocitrate dehydrogenase 1 (IDH1) which is frequently found in certain cancers such as glioma, sarcoma and acute myeloid leukemia, has been proven to be a potent drug target for cancer therapy. In silico methodologies such as 3D-QSAR and molecular docking were performed to explore compounds with better mutant isocitrate dehydrogenase 1 (MIDH1) inhibitory activity using a series of 40 newly reported 1-hydroxypyridin-2-one compounds as MIDH1 inhibitors. The satisfactory CoMFA and CoMSIA models obtained after internal and external cross-validation gave q 2 values of 0.691 and 0.535, r 2 values of 0.984 and 0.936, respectively. 3D contour maps generated from CoMFA and CoMSIA along with the docking results provided information about the structural requirements for better MIDH1 inhibitory activity. Based on the structure-activity relationship, 17 new potent molecules with better predicted activity than the most active compound in the literature have been designed. 1-Hydroxypyridin-2-ones Elsevier Mutant isocitrate dehydrogenase 1 inhibitors Elsevier 3D-QSAR Elsevier Molecular docking Elsevier Chang, Yiqun oth Han, Yushui oth Liu, Kangjia oth Hou, Jinsong oth Dai, Chengli oth Zhai, Yuanhao oth Guo, Jialiang oth Sun, Pinghua oth Lin, Jing oth Chen, Weimin oth Enthalten in Elsevier Ali, Imran ELSEVIER Artificial neural network modelling of amido black dye sorption on iron composite nano material: Kinetics and thermodynamics studies 2017 New York, NY [u.a.] (DE-627)ELV005044758 volume:1123 year:2016 day:5 month:11 pages:335-343 extent:9 https://doi.org/10.1016/j.molstruc.2016.06.044 Volltext GBV_USEFLAG_U GBV_ELV SYSFLAG_U SSG-OLC-PHA 35.21 Lösungen Flüssigkeiten Physikalische Chemie VZ AR 1123 2016 5 1105 335-343 9 045F 540 |
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10.1016/j.molstruc.2016.06.044 doi GBVA2016023000005.pica (DE-627)ELV019889291 (ELSEVIER)S0022-2860(16)30630-5 DE-627 ger DE-627 rakwb eng 540 540 DE-600 540 VZ 35.21 bkl Wang, Zhenya verfasserin aut 3D-QSAR and docking studies on 1-hydroxypyridin-2-one compounds as mutant isocitrate dehydrogenase 1 inhibitors 2016transfer abstract 9 nicht spezifiziert zzz rdacontent nicht spezifiziert z rdamedia nicht spezifiziert zu rdacarrier Mutation of isocitrate dehydrogenase 1 (IDH1) which is frequently found in certain cancers such as glioma, sarcoma and acute myeloid leukemia, has been proven to be a potent drug target for cancer therapy. In silico methodologies such as 3D-QSAR and molecular docking were performed to explore compounds with better mutant isocitrate dehydrogenase 1 (MIDH1) inhibitory activity using a series of 40 newly reported 1-hydroxypyridin-2-one compounds as MIDH1 inhibitors. The satisfactory CoMFA and CoMSIA models obtained after internal and external cross-validation gave q 2 values of 0.691 and 0.535, r 2 values of 0.984 and 0.936, respectively. 3D contour maps generated from CoMFA and CoMSIA along with the docking results provided information about the structural requirements for better MIDH1 inhibitory activity. Based on the structure-activity relationship, 17 new potent molecules with better predicted activity than the most active compound in the literature have been designed. Mutation of isocitrate dehydrogenase 1 (IDH1) which is frequently found in certain cancers such as glioma, sarcoma and acute myeloid leukemia, has been proven to be a potent drug target for cancer therapy. In silico methodologies such as 3D-QSAR and molecular docking were performed to explore compounds with better mutant isocitrate dehydrogenase 1 (MIDH1) inhibitory activity using a series of 40 newly reported 1-hydroxypyridin-2-one compounds as MIDH1 inhibitors. The satisfactory CoMFA and CoMSIA models obtained after internal and external cross-validation gave q 2 values of 0.691 and 0.535, r 2 values of 0.984 and 0.936, respectively. 3D contour maps generated from CoMFA and CoMSIA along with the docking results provided information about the structural requirements for better MIDH1 inhibitory activity. Based on the structure-activity relationship, 17 new potent molecules with better predicted activity than the most active compound in the literature have been designed. 1-Hydroxypyridin-2-ones Elsevier Mutant isocitrate dehydrogenase 1 inhibitors Elsevier 3D-QSAR Elsevier Molecular docking Elsevier Chang, Yiqun oth Han, Yushui oth Liu, Kangjia oth Hou, Jinsong oth Dai, Chengli oth Zhai, Yuanhao oth Guo, Jialiang oth Sun, Pinghua oth Lin, Jing oth Chen, Weimin oth Enthalten in Elsevier Ali, Imran ELSEVIER Artificial neural network modelling of amido black dye sorption on iron composite nano material: Kinetics and thermodynamics studies 2017 New York, NY [u.a.] (DE-627)ELV005044758 volume:1123 year:2016 day:5 month:11 pages:335-343 extent:9 https://doi.org/10.1016/j.molstruc.2016.06.044 Volltext GBV_USEFLAG_U GBV_ELV SYSFLAG_U SSG-OLC-PHA 35.21 Lösungen Flüssigkeiten Physikalische Chemie VZ AR 1123 2016 5 1105 335-343 9 045F 540 |
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Enthalten in Artificial neural network modelling of amido black dye sorption on iron composite nano material: Kinetics and thermodynamics studies New York, NY [u.a.] volume:1123 year:2016 day:5 month:11 pages:335-343 extent:9 |
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Enthalten in Artificial neural network modelling of amido black dye sorption on iron composite nano material: Kinetics and thermodynamics studies New York, NY [u.a.] volume:1123 year:2016 day:5 month:11 pages:335-343 extent:9 |
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3D-QSAR and docking studies on 1-hydroxypyridin-2-one compounds as mutant isocitrate dehydrogenase 1 inhibitors |
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Mutation of isocitrate dehydrogenase 1 (IDH1) which is frequently found in certain cancers such as glioma, sarcoma and acute myeloid leukemia, has been proven to be a potent drug target for cancer therapy. In silico methodologies such as 3D-QSAR and molecular docking were performed to explore compounds with better mutant isocitrate dehydrogenase 1 (MIDH1) inhibitory activity using a series of 40 newly reported 1-hydroxypyridin-2-one compounds as MIDH1 inhibitors. The satisfactory CoMFA and CoMSIA models obtained after internal and external cross-validation gave q 2 values of 0.691 and 0.535, r 2 values of 0.984 and 0.936, respectively. 3D contour maps generated from CoMFA and CoMSIA along with the docking results provided information about the structural requirements for better MIDH1 inhibitory activity. Based on the structure-activity relationship, 17 new potent molecules with better predicted activity than the most active compound in the literature have been designed. |
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Mutation of isocitrate dehydrogenase 1 (IDH1) which is frequently found in certain cancers such as glioma, sarcoma and acute myeloid leukemia, has been proven to be a potent drug target for cancer therapy. In silico methodologies such as 3D-QSAR and molecular docking were performed to explore compounds with better mutant isocitrate dehydrogenase 1 (MIDH1) inhibitory activity using a series of 40 newly reported 1-hydroxypyridin-2-one compounds as MIDH1 inhibitors. The satisfactory CoMFA and CoMSIA models obtained after internal and external cross-validation gave q 2 values of 0.691 and 0.535, r 2 values of 0.984 and 0.936, respectively. 3D contour maps generated from CoMFA and CoMSIA along with the docking results provided information about the structural requirements for better MIDH1 inhibitory activity. Based on the structure-activity relationship, 17 new potent molecules with better predicted activity than the most active compound in the literature have been designed. |
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Mutation of isocitrate dehydrogenase 1 (IDH1) which is frequently found in certain cancers such as glioma, sarcoma and acute myeloid leukemia, has been proven to be a potent drug target for cancer therapy. In silico methodologies such as 3D-QSAR and molecular docking were performed to explore compounds with better mutant isocitrate dehydrogenase 1 (MIDH1) inhibitory activity using a series of 40 newly reported 1-hydroxypyridin-2-one compounds as MIDH1 inhibitors. The satisfactory CoMFA and CoMSIA models obtained after internal and external cross-validation gave q 2 values of 0.691 and 0.535, r 2 values of 0.984 and 0.936, respectively. 3D contour maps generated from CoMFA and CoMSIA along with the docking results provided information about the structural requirements for better MIDH1 inhibitory activity. Based on the structure-activity relationship, 17 new potent molecules with better predicted activity than the most active compound in the literature have been designed. |
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3D-QSAR and docking studies on 1-hydroxypyridin-2-one compounds as mutant isocitrate dehydrogenase 1 inhibitors |
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