Frequently Asked Questions (FAQs)


Full structure retrieval means that a structural fragment entered into the search by the user is fully consistent with the retrieved hit fragment. To accelerate this process, we had previously normalized the molecular structure of all molecules in the FADB-China. The molecular structure to be retrieved was normalized in real time and then matched to all normalized molecular structures in the FADB-China, and molecules matching the exact structure were retrieved. Fragment retrieval (substructure retrieval) means that the submitted structure is a fragment and is therefore a connected subgraph of the hit structure. The similarity retrieval function employs a Tanimoto coefficient-based similarity algorithm. The retrieved molecular structure was iteratively compared to the molecules stored in the database, and the search eventually returned the 20 most similar illegal additives. The MCS retrieval function was based on the fMCS algorithm. This retrieval method differs from similarity retrieval in that it focuses more on the complete matching of partial structural fragments rather than the similarity of the overall structure. A text retrieval method is also available for searches based on the synonyms, CAS number, InChI, InChI key, and IUPAC name.

FADB-China is offered to the public as a freely available resource. Use and re-distribution of the data, in whole or in part, for commercial purposes requires explicit permission of the authors and explicit acknowledgment of the source material (FADB-China) and the original publication. We ask that users who download significant portions of the database cite the FADB-China paper in any resulting publications.

Please send an error report to zhangdachuan@picb.ac.cn and we will verify and correct it as soon as possible. Please list the references for the correct information if you can. That would be very helpful.

We recommend using Google Chrome. You can also use the latest version of other browsers.

If you have any other questions, please feel free to contact me with email zhangdachaun@picb.ac.cn.