NAFLDkb, a knowledge base and platform for drug development against non-alcoholic fatty liver disease

Non-alcoholic fatty liver disease (NAFLD) is the most common chronic liver disease with a broad spectrum of histologic manifestations. The rapidly growing prevalence and the complex pathologic mechanism of NAFLD pose great challenges for treatment development. Despite tremendous effort devoted in drug development, there are no FDA-approved medicines yet. Here we present NAFLDkb, a specialized knowledge base and platform for drug development against NAFLD. With multi-perspective information curated from diverse source materials and public databases, NAFLDkb presents associations of drug-related entities (e.g., therapeutic strategies, targets, clinical trials, investigational drugs, associated diseases, and drug candidates) as individual knowledge graphs. Practical tools that facilitate the utilization and expansion of NAFLDkb are also implemented in the web interface, including chemical structure search, drug-likeness screening, knowledge-based repositioning, and research article annotation. Moreover, a case study as part of the technical validation where three repositioning drug candidates and 137 novel lead-like compounds were newly established as NAFLD pharmacotherapy options using NAFLDkb is provided, suggesting its great potential in identifying novel drug-disease associations of NAFLD and generating new insights to accelerate NAFLD drug development.

How to cite: Tingjun Xu¶, Wenxing Gao¶, Lixin Zhu*, Wanning Chen, Chaoqun Niu, Wenjing Yin, Liangxiao Ma, Xinyue Zhu, Yunchao Ling, Sheng Gao, Lei Liu, Na Jiao, Weiming Chen, Guoqing Zhang*, Ruixin Zhu*, and Dingfeng Wu* (2023). NAFLDkb: A Knowledge Base and Platform for Drug Development against Nonalcoholic Fatty Liver Disease. Journal of Chemical Information and Modeling. https://pubs.acs.org/doi/10.1021/acs.jcim.3c00395