SAR, QSAR, and Collaborations
CDD welcomes the modeling community to the party!
After pioneering the open Models meme in 2010 by demonstrating the statistical equivalence of ubiquitous open source descriptors and models available for free to expensive commercials QSAR model tools that often cost millions of dollar...it is interesting to see that other groups are following this path.
Rishi R. Gupta, Gifford, EM, Liston T, Waller CL, Hohman M, Bunin BA and Ekins S, Using open source computational tools for predicting human metabolic stability and additional ADME/Tox properties, Drug Metab Dispos, 38: 2083-2090, 2010.
Interestingly, as Dr. Sean Ekins blogged during the recent ACS National Conference in San Diego, both Scynexis (which is working in partnership with Accelrys) and Simulations Plus announced related efforts around open models and neglected diseases. And the value of open data and models in the public sphere has been clear for some time and is only gaining momentum.
If copying is the highest form of validation, it seems that CDD is now being validated by the mainstream market as the way to go for drug discovery data and models moving forward.
Download "Data", Models" and "Funding" thought pieces in a single concatenated pdf below:
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!
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