Influenza NAIs Database
Fig. 1 Screenshot of NAIs DB
In order to develop novel influenza neuraminidase inhibitors (NAIs), the NAIs database software is build based on JAVA and several open source softwares. A series of statistical works on the compounds in the database were carried out, including physical parameters, murcko skeletons, ring systems and synthesizable fragments. After that, based on the idea of "inverse synthesis", the synthesizable fragment library was further applied in the virtual NAIs library design.
By this software, users can draw the chemical structure, convert the IUPAC nomenclature or SMILES to structure, distinguish the compound structure in a picture, automatically generate compounds properties. In addition, the software supports exact structure search, substructure search, similarity structure search and maximum common structure search.
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Not available for download, but you can contact me for test and academic use.
Traditional Chinese Medicine Database
Fig. 1 Screenshot of Traditional Chinese Medicine Database
Traditional Chinese Medicine (TCM) is a range of medical practices used in China for more than four millenniums, a treasure of Chinese people. To use and customize them by modern pharmaceutical industry, this software is developed aim to study the TCM-ingredient- chemicals-anti-influenza/anti-cancer activity relationship by introducing data mining approaches.
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Laboratory Chemical Data Management
Fig. 1 Screenshot of LabChem Database
Before I joined my current laboratory, the reagent management in our lab is quite simple and not easy to use. All reagent information was recorded in a word file with non-standard formats. Therefore, I developed a laboratory chemical database. And it can be accessed via computer, phone, and web. It supports structure search (exact, sub-structure, similar) and keywords search (chemical name, type, CAS No., position), and it also support data update. READ MORE(中文版介绍)
Fig. 2 Screenshot of LabChem Database in Android Phone
Fig. 3 Web Version of LabChem Database
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Not available for download, but you can contact me for test and academic use.