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A Web-based Chemical Structure & Data Search Engine built on CouchDB & ElasticSearch
江俊
Author NameAffiliationE-mail
江俊 中国科学技术大学 jiangj1@ustc.edu.cn 
Abstract:
Computer-assisted chemical structure searching plays a critical role for efficient structure screening in cheminformatics. In this work, we designed a high-performance web-based chemical structure & data search engine called DCAIKU, built on CouchDB and ElasticSearch engines. By converting the chemical structure similarity search problem into a generalized text search problem, DCAIKU can make use of the well-developed off-the-shelf full-text search engines. It also supports flexible document structures and heterogeneous datasets based on schema-less document database, and thereby provide efficient structural search against millions of records with high accuracy and low latency. It is expected that DCAIKU will lay the foundation towards large-scale and cost-effective structural search in materials science and chemistry research.
Key words:  Search Engine, Cheminformatics, Structural Search, Schema-less Databases
FundProject:
A Web-based Chemical Structure & Data Search Engine built on CouchDB & ElasticSearch
江俊
摘要:
Computer-assisted chemical structure searching plays a critical role for efficient structure screening in cheminformatics. In this work, we designed a high-performance web-based chemical structure & data search engine called DCAIKU, built on CouchDB and ElasticSearch engines. By converting the chemical structure similarity search problem into a generalized text search problem, DCAIKU can make use of the well-developed off-the-shelf full-text search engines. It also supports flexible document structures and heterogeneous datasets based on schema-less document database, and thereby provide efficient structural search against millions of records with high accuracy and low latency. It is expected that DCAIKU will lay the foundation towards large-scale and cost-effective structural search in materials science and chemistry research.
关键词:  Search Engine, Cheminformatics, Structural Search, Schema-less Databases
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