A Model of Graph Transactional Coverage Patterns with Applications to Drug Discovery
2021 IEEE 28th International Conference on High Performance Computing, Data, and Analytics (HiPC)(2021)
摘要
Facilitating the discovery of drugs by combining diverse compounds is becoming prevalent, especially for treating complex diseases like cancers and HIV. A drug is a chemical compound structure and any sub-structure of a chemical compound is designated as a fragment. A chemical compound or a fragment can be modeled as a graph structure. Given a set of chemical compounds and their corresponding larg...
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关键词
Drugs,Performance evaluation,Computational modeling,Biological system modeling,High performance computing,Conferences,Diversity reception
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