DenovoProfiling: a webserver for de novo generated molecule library profiling
作者： Jiansong Fang , Zhihong Liu , Bingdong Liu , Zongbin Cui , Liwei Xie
DOI: 10.21203/RS.3.RS-142605/V2
关键词:
摘要: With the advances of deep learning techniques, various architectures for molecular generation have been proposed de novo drug design. Successful cases from academia and industrial demonstrated that based design could efficiently accelerate discovery process. The flourish methods applications created great demand visualization functional profiling generated molecules. rising publicly available chemogenomic databases lays good foundations create opportunities comprehensive library. In this paper, we present DenovoProfiling, a web server dedicated library profiling. Currently, DenovoProfiling contains six modules: (1) identification & visualization, (2) chemical space, (3) scaffold analysis, (4) alignment, (5) target pathways, (6) drugs mapping. provide structural identification, space exploration, mapping, targets pathways. annotated information give user clear picture their guidance in further selection candidates synthesis biological confirmation. is freely at http://denovoprofiling.xielab.net.
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