scholarly journals 3D-QSAR Studies on Thiazolidin-4-one S1P1 Receptor Agonists by CoMFA and CoMSIA

2011 ◽  
Vol 12 (10) ◽  
pp. 6502-6516 ◽  
Author(s):  
Chuiwen Qian ◽  
Junxia Zheng ◽  
Gaokeng Xiao ◽  
Jialiang Guo ◽  
Zhaoqi Yang ◽  
...  
Keyword(s):  
3D Qsar ◽  
Qsar Studies ◽  
Receptor Agonists ◽  
S1p1 Receptor

3D-QSAR Studies on Cannabinoid CB1 Receptor Agonists:  G-Protein Activation as Biological Data

2006 ◽  
Vol 49 (2) ◽  
pp. 554-566 ◽  
Author(s):  
Outi M. H. Salo ◽  
Juha R. Savinainen ◽  
Teija Parkkari ◽  
Tapio Nevalainen ◽  
Maija Lahtela-Kakkonen ◽  
...  
Keyword(s):  
G Protein ◽  
3D Qsar ◽  
Cb1 Receptor ◽  
Biological Data ◽  
Cannabinoid Cb1 Receptor ◽  
Qsar Studies ◽  
Protein Activation ◽  
Receptor Agonists ◽  
G Protein Activation

3D QSAR studies on peroxisome proliferator-activated receptor ? agonists using CoMFA and CoMSIA

2004 ◽  
Vol 10 (3) ◽  
pp. 165-177 ◽  
Author(s):  
Chenzhong Liao ◽  
Jiaju Zhou ◽  
Leming Shi ◽  
Zhibin Li ◽  
Xian-Ping Lu ◽  
...  
Keyword(s):  
3D Qsar ◽  
Peroxisome Proliferator ◽  
Peroxisome Proliferator Activated Receptor ◽  
Qsar Studies ◽  
Receptor Agonists

3D-QSAR studies on pyrimidine analogues as cyclin-dependent kinase 1 inhibitors

2012 ◽  
Vol 29 (5) ◽  
pp. 438-443
Author(s):  
Hai-bin LUO ◽  
Guo-wen CHEN ◽  
Yong-xian SHAO ◽  
Zhe LI ◽  
Ming LIU ◽  
...  
Keyword(s):  
3D Qsar ◽  
Cyclin Dependent Kinase ◽  
Qsar Studies ◽  
Pyrimidine Analogues

3D-QSAR Studies of HDAC6 Inhibitors Using Docking-Based Alignment

2017 ◽  
Vol 14 (7) ◽  
Author(s):  
Chunqi Hu ◽  
Liang Hong ◽  
Jun Li ◽  
Wenting Du
Keyword(s):  
3D Qsar ◽  
Qsar Studies

3D QSAR Studies of Tricyclic Compounds as Porcupine Inhibitors for Wnt Pathway Inhibitory Activity

2018 ◽  
Vol 15 (7) ◽  
pp. 721-732
Author(s):  
Liqiang Meng ◽  
Liqian Sun ◽  
Chaoqun Yan ◽  
Dongxiao Cui ◽  
Jingrun Chen ◽  
...  
Keyword(s):  
Inhibitory Activity ◽  
Wnt Pathway ◽  
3D Qsar ◽  
Qsar Studies ◽  
Tricyclic Compounds

3D-QSAR Studies of S-DABO Derivatives as Non-nucleoside HIV-1 Reverse Transcriptase Inhibitors

2019 ◽  
Vol 16 (8) ◽  
pp. 868-881
Author(s):  
Yueping Wang ◽  
Jie Chang ◽  
Jiangyuan Wang ◽  
Peng Zhong ◽  
Yufang Zhang ◽  
...  
Keyword(s):  
Reverse Transcriptase ◽  
Three Dimensional ◽  
Predictive Ability ◽  
3D Qsar ◽  
Binding Mode ◽  
Quantitative Structure Activity Relationship ◽  
Field Analysis ◽  
Reverse Transcriptase Inhibitors ◽  
Qsar Studies ◽  
Hiv 1

Background: S-dihydro-alkyloxy-benzyl-oxopyrimidines (S-DABOs) as non-nucleoside reverse transcriptase inhibitors have received considerable attention during the last decade due to their high potency against HIV-1. Methods: In this study, three-dimensional quantitative structure-activity relationship (3D-QSAR) of a series of 38 S-DABO analogues developed in our lab was studied using Comparative Molecular Field Analysis (CoMFA) and Comparative Molecular Similarity Indices Analysis (CoMSIA). The Docking/MMFF94s computational protocol based on the co-crystallized complex (PDB ID: 1RT2) was used to determine the most probable binding mode and to obtain reliable conformations for molecular alignment. Statistically significant CoMFA (q2=0.766 and r2=0.949) and CoMSIA (q2=0.827 and r2=0.974) models were generated using the training set of 30 compounds on the basis of hybrid docking-based and ligand-based alignment. Results: The predictive ability of CoMFA and CoMSIA models was further validated using a test set of eight compounds with predictive r2 pred values of 0.843 and 0.723, respectively. Conclusion: The information obtained from the 3D contour maps can be used in designing new SDABO derivatives with improved HIV-1 inhibitory activity.

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