Our collaboration with SRI is yielding some new public data sets that leverage the small molecules and TB data collected in CDD with the expertise in pathways databases. Dr. Malabika Sarker has completed curation of target gene links, pathways, protein structures, references and in vivo essentiality information for all leads and drugs for which we initially had TB target information. Now we have links to KEGG, TBDB, Pubmed, PDB etc.
The “leads and targets” protocol can be combined with the “drugs and targets” protocol to result in over 700 molecules and can be found listed under TB drugs and leads with targets
The set of 314 “in vivo essential targets” is perhaps the first public dataset in CDD which does not have small molecule content included. But it provides in one location for the first time gene, pathway and protein links for all of them. This database is TB target database for In vivo essential genes.
These should be useful additions to our TB databases and could be useful finding similar structures that may mimic the molecules active against a particular target.
This blog is authored by members of the CDD Vault community. CDD Vault is a hosted drug discovery informatics platform that securely manages both private and external biological and chemical data. It provides core functionality including chemical registration, structure activity relationship, chemical inventory, and electronic lab notebook capabilities!
CDD Vault: Drug Discovery Informatics your whole project team will embrace!
Translated with Google Translate