|ChemStable: A predictive model on compound stability now available as free web service
Storing screening libraries in a DMSO solution is not an uncommon strategy within the pharmaceutical industry. With the recent influx in combinatorial chemistry and high-throughput screening, this creates a demand for storing and handling large compound collections for a long period of time as a DMSO solution. DMSO is a known hygroscopic solvent and water uptake has always been considered as the main reason for decomposition reactions to occur in solution.
Specs, in collaboration with 7 pharmaceutical companies, executed the COMDECOM project in order to gather stability data on a set of 12+k structurally diverse screening compounds and to build a predictive model on compound stability from the generated data set. This predictive model has now become available through ChemStable: a free webserver for the in silico prediction of the chemical stability of organic compounds in DMSO solution.
The demo software for ChemStable is available through http://rcdd.sysu.edu.cn/chemstable/
More information on ChemStable can be found in: Liu Z, Zheng M, Yan X, Gu Q, Gasteiger J, Tijhuis J, Maas P, Li J, Xu J (2014) ChemStable: a web server for rule-embedded naive Bayesian learning approach to predict compound stability. Journal of computer-aided molecular design. doi:10.1007/s10822-014-9778-3.
More information on COMDECOM can be found in: Zitha-Bovens E, Maas P, Wife D, Tijhuis J, Hu Q-N, Kleinöder T, Gasteiger J (2009) COMDECOM: Predicting the Lifetime of Screening Compounds in DMSO Solution. Journal of Biomolecular Screening. doi: 10.1177/1087057109336953.
|published on: 23-Sep-14|