Computer Science ›› 2017, Vol. 44 ›› Issue (Z11): 552-556.doi: 10.11896/j.issn.1002-137X.2017.11A.117

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Research of Molecular Similarity Algorithm Based on Counting Bloom Filter

WANG Shan, SUN Li, WU Jie, FENG Feng and WANG Hong-wei   

  • Online:2018-12-01 Published:2018-12-01

Abstract: Molecular similarity is an important part of the virtual screening technology,and plays a key role in compu-ter-aid drug design.In the process of 2D Fingerprint similarity assessment,some typical molecular similarity assessment use the Hash function in the process of molecular fingerprint mapping.However,the inherent conflict of Hash function easily reduces the precision of molecular fingerprint mapping.In this paper,a fingerprint mapping method based on counting bloom filter was adopted to effectively reduce the probability of fingerprint space mapping conflict and improved the similarity assessment process.To effectively evaluate molecular similarity,the improved method,which uses a tailored version of DUD (DUD LIB VS.1.0 sets),was validated by comparing with experimental results,using ROCE (Receiver Operating Characteristics Enrichment),AUC (Area Under Curve), awROCE and awAUC value as the evalua-tion standard.Compared with the other original molecular similarity method,the experimental result shows that improved method is still competitive in precision and scaffold hopping potential evaluation standard.

Key words: Molecular similarity,2D Fingerprints,Counting bloom filter,Virtual screening,Computer-aid drug design

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