Computer-assisted chemical structure searching plays a critical role for efficient structure screening in cheminformatics.We designed a high-performance chemical structure&data search engine called DCAIKU,built on...Computer-assisted chemical structure searching plays a critical role for efficient structure screening in cheminformatics.We designed a high-performance chemical structure&data search engine called DCAIKU,built on CouchDB and ElasticSearch engines.DCAIKU con-verts the chemical structure similarity search problem into a general text search problem to utilize off-the-shelf full-text search engines.DCAIKU also supports exible document struc-tures and heterogeneous datasets with the help of schema-less document database.Our eval-uations show that DCAIKU can handle both keyword search and structural search against millions of records with both high accuracy and low latency.We expect that DCAIKU will lay the foundation towards large-scale and cost-effective structural search in materials science and chemistry research.展开更多
基金This work was supported by the National Natural Science Foundation of China,the Ministry of Science and Technology of China,and the Swedish Research Council.
文摘Computer-assisted chemical structure searching plays a critical role for efficient structure screening in cheminformatics.We designed a high-performance chemical structure&data search engine called DCAIKU,built on CouchDB and ElasticSearch engines.DCAIKU con-verts the chemical structure similarity search problem into a general text search problem to utilize off-the-shelf full-text search engines.DCAIKU also supports exible document struc-tures and heterogeneous datasets with the help of schema-less document database.Our eval-uations show that DCAIKU can handle both keyword search and structural search against millions of records with both high accuracy and low latency.We expect that DCAIKU will lay the foundation towards large-scale and cost-effective structural search in materials science and chemistry research.
