在天然产物的药物研发早期，往往无法明确其全部作用表型（治疗作用和不良反应），限制了创新药物的发现进程。作用表型是药物与蛋白互作的外在表现，其本质是药物化学活性基团(亚结构）和蛋白结构域(domain)的互作，因而识别亚结构与作用表型的关系是天然产物药物研发的关键问题。因此，本项目将开展六方面工作：首先识别蛋白质domain与上市药物亚结构及上市药物作用表型关联关系；然后以domain为媒介构建亚结构-domain-作用表型复合网络；基于亚结构和作用表型与domain关联一致性程度，识别亚结构与作用表型显著关联关系；再结合亚结构与天然产物已知包含关系，生成天然产物-亚结构-作用表型关联网络，进而可以获得天然产物的所有作用表型以及相关信息；并进行先验知识和实验室验证；最后集成各种关联关系构建天然产物作用表型预测平台；旨在实现只需天然产物亚结构信息，就能预测其全部治疗作用和不良反应的目的。

All phenotype (therapeutic effects and adverse reactions) of natural products in early drug development are unclear,which hinder the discovery of innovative drugs. And drug effect phenotypes are the external expression of drug and protein interactions which are drug substructures and protein domains are mediated.Thus identifying chemical substructure and drug effect phenotypes is an important content of drug development, and is a hot direction in drug information field. The project will carry out six aspects of work: firstly, identifing protein domains and drug substructures , protein domains and indications, protein domains and adverse reactions correlation; second,construct two complex networks of substructure-domain-adverse reactions and substructure -domain-indications for identificating the correlation of substructures- adverse reactions and substructure-indications ; Then combined with the known relationship between the drug and substructure, constructing drug-substructure-drug reaction phenotype association network; Then All phenotypes and related information of new drug candidates can be obtained from this network; and finally,integrating a variety of relationship to build drug information platform for predicting the all effects of a natural product;The platform can find all therapic effects and adverse reactions and mechanism underlying the phenotypes of new drug candidates only knowing the substructure information .