Database for Chemical and Physical Properties of drugs or compounds
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6.5 years ago
Zhilong Jia ★ 2.0k

Are there databases to query Chemical and Physical Properties of drugs or compounds with the input of drugs or compounds names? And then maybe do something like clustering? I'd want to check are there some common attributes for a list of drugs or compounds finally. Thank you.

Database drug compound Properties chemoinformaitcs • 4.4k views
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Depending on the properties you are looking for, there are various alternatives (PubChem, ChEMBL, ChemSpider, Drugbank). What properties are you particularly interested in?

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4.4 years ago
leonqli ▴ 20

All your need can be found in PubChem (https://pubchem.ncbi.nlm.nih.gov/)

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Can you please extend your answer with the physchem properties this resource provides?

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6.5 years ago
mbiochem • 0

Check Chemistry databases on page

http://www.science.co.il/Chemistry-Databases.asp


 

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4.3 years ago

The Wikidata chemistry community is adding more and more physchem properties for, now, something like 170 thousand compounds. Furthermore, it has many links out to other databases. The SQID interface provides a nice GUI, e.g. for acetic acid. Importantly, Wikidata has a strong reference system, ensuring that many properties values are linked to the (primary) data sources. In the SQID interface, notice the grey "arrows" in the top right next to the property.

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2.7 years ago

Some information I find on chemdb

https://chemdb.net/en/

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