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本课题组隶属于中国科学院上海有机化学研究所的生命有机化学国家重点实验室,课题组长为中科院"百人计划"获得者王任小研究员。主要以分子模拟、生物信息学和化学信息学为手段,研究生物大分子的结构和功能以及有机小分子与生物大分子的相互作用。发展和完善药物设计的理论和方法。选择与重大疾病过程相关的生物大分子为靶标,综合运用分子模拟、化学合成以及生物学实验方法发展可以有效调节生物靶标活性的有机小分子化合物。课题组成立5年以来已发表论文20余篇,获得软件著作权7项,发明专利3项。

 

The main research interest:

I. Develop advanced computational methods for drug design (details >>)
1. Methods for discovering/building proper chemical structures for a given biological target.
2. Methods for predicting the binding affinities of small-molecules to their biological targets.
3. Methods for predicting the key physicochemical properties of organic compounds.
4. Methods for target elucidation based on biological phenotypes.

II. Understand the functions of biological molecules/systems or the mechanisms of chemical biological events through molecular modeling (details >>)

III. Discover and develop small-molecule organic compounds which effectively regulate the functions of disease-relevant biological target molecules. (details >>)