Pred-binding: large-scale protein-ligand binding affinity prediction
文献类型：期刊论文
| 作者 | Shar, Piar Ali; Tao, Weiyang; Gao, Shuo; Huang, Chao; Li, Bohui; Zhang, Wenjuan; Shahen, Mohamed; Zheng, Chunli; Bai, Yaofei; Wang, Yonghua |
| 刊名 | Journal of enzyme inhibition and medicinal chemistry
 |
| 出版日期 | 2016 |
| 卷号 | 31期号:6页码:1443-1450 |
| 关键词 | Binding affinity prediction Drug target interaction Random forest Support vector machine |
| ISSN号 | 1475-6366 |
| DOI | 10.3109/14756366.2016.1144594 |
| 通讯作者 | Wang, yonghua(yh_wang@nwsuaf.edu.cn) |
| 英文摘要 | Drug target interactions (dtis) are crucial in pharmacology and drug discovery. presently, experimental determination of compound-protein interactions remains challenging because of funding investment and difficulties of purifying proteins. in this study, we proposed two in silico models based on support vector machine (svm) and random forest (rf), using 1589 molecular descriptors and 1080 protein descriptors in 9948 ligand-protein pairs to predict dtis that were quantified by k-i values. the cross-validation coefficient of determination of 0.6079 for svm and 0.6267 for rf were obtained, respectively. in addition, the two-dimensional (2d) autocorrelation, topological charge indices and three-dimensional (3d)-morse descriptors of compounds, the autocorrelation descriptors and the amphiphilic pseudo-amino acid composition of protein are found most important for ki predictions. these models provide a new opportunity for the prediction of ligand-receptor interactions that will facilitate the target discovery and toxicity evaluation in drug development. |
| WOS关键词 | TARGET INTERACTION PREDICTION ; SUPPORT VECTOR MACHINES ; AMINO-ACID-SEQUENCE ; SMALL MOLECULES ; RANDOM FOREST ; NOBLE-GASES ; NETWORKS ; INFORMATION ; LYSOZYME ; MODEL |
| WOS研究方向 | Biochemistry & Molecular Biology ; Pharmacology & Pharmacy |
| WOS类目 | Biochemistry & Molecular Biology ; Chemistry, Medicinal |
| 语种 | 英语 |
| WOS记录号 | WOS:000385270300074 |
| 出版者 | TAYLOR & FRANCIS LTD |
| URI标识 | http://www.irgrid.ac.cn/handle/1471x/2374795 |
| 专题 | 中国科学院大学 |
| 通讯作者 | Wang, Yonghua |
| 作者单位 | Northwest A&F Univ, Bioinformat Ctr, Coll Life Sci, Yangling 712100, Shaanxi, Peoples R China |
| 推荐引用方式 GB/T 7714 | Shar, Piar Ali,Tao, Weiyang,Gao, Shuo,et al. Pred-binding: large-scale protein-ligand binding affinity prediction[J]. Journal of enzyme inhibition and medicinal chemistry,2016,31(6):1443-1450. |
| APA | Shar, Piar Ali.,Tao, Weiyang.,Gao, Shuo.,Huang, Chao.,Li, Bohui.,...&Wang, Yonghua.(2016).Pred-binding: large-scale protein-ligand binding affinity prediction.Journal of enzyme inhibition and medicinal chemistry,31(6),1443-1450. |
| MLA | Shar, Piar Ali,et al."Pred-binding: large-scale protein-ligand binding affinity prediction".Journal of enzyme inhibition and medicinal chemistry 31.6(2016):1443-1450. |
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来源：中国科学院大学
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