Residential College | false |
Status | 已發表Published |
Comparison of Cutoff Strategies for Geometrical Features in Machine Learning-Based Scoring Functions | |
Shirley W.I. Siu; Thomas K.F. Wong; Simon Fong | |
2013-12-01 | |
Conference Name | International Conference on Advanced Data Mining and Applications |
Source Publication | Advanced Data Mining and Applications |
Volume | 8347 LNAI |
Issue | PART 2 |
Pages | 336-347 |
Conference Date | 14-16 December,2013 |
Conference Place | Hangzhou, China |
Publisher | Springer, Berlin, Heidelberg |
Abstract | Countings of protein-ligand contacts are popular geometrical features in scoring functions for structure-based drug design. When extracting features, cutoff values are used to define the range of distances within which a protein-ligand atom pair is considered as in contact. But effects of the number of ranges and the choice of cutoff values on the predictive ability of scoring functions are unclear. Here, we compare five cutoff strategies (one-, two-, three-, six-range and soft boundary) with four machine learning methods. Prediction models are constructed using the latest PDBbind v2012 data sets and assessed by correlation coefficients. Our results show that the optimal one-range cutoff value lies between 6 and 8 Å instead of the customary choice of 12 Å. In general, two-range models have improved predictive performance in correlation coefficients by 3-5%, but introducing more cutoff ranges do not always help improving the prediction accuracy. |
Keyword | Scoring Function Protein-ligand Binding Affinity Geometrical Features Machine Learning Structure-based Drug Design |
DOI | 10.1007/978-3-642-53917-6_30 |
URL | View the original |
Language | 英語English |
Scopus ID | 2-s2.0-84893056839 |
Fulltext Access | |
Citation statistics | |
Document Type | Conference paper |
Collection | DEPARTMENT OF COMPUTER AND INFORMATION SCIENCE |
Affiliation | Department of Computer and Information Science University of Macau Macau, China |
First Author Affilication | University of Macau |
Recommended Citation GB/T 7714 | Shirley W.I. Siu,Thomas K.F. Wong,Simon Fong. Comparison of Cutoff Strategies for Geometrical Features in Machine Learning-Based Scoring Functions[C]:Springer, Berlin, Heidelberg, 2013, 336-347. |
APA | Shirley W.I. Siu., Thomas K.F. Wong., & Simon Fong (2013). Comparison of Cutoff Strategies for Geometrical Features in Machine Learning-Based Scoring Functions. Advanced Data Mining and Applications, 8347 LNAI(PART 2), 336-347. |
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