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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 NameInternational Conference on Advanced Data Mining and Applications
Source PublicationAdvanced Data Mining and Applications
Volume8347 LNAI
IssuePART 2
Pages336-347
Conference Date14-16 December,2013
Conference PlaceHangzhou, China
PublisherSpringer, 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.

KeywordScoring Function Protein-ligand Binding Affinity Geometrical Features Machine Learning Structure-based Drug Design
DOI10.1007/978-3-642-53917-6_30
URLView the original
Language英語English
Scopus ID2-s2.0-84893056839
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Citation statistics
Document TypeConference paper
CollectionDEPARTMENT OF COMPUTER AND INFORMATION SCIENCE
AffiliationDepartment of Computer and Information Science University of Macau Macau, China
First Author AffilicationUniversity 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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