A new project that combines work from two distinct cheminformatics groups will form a new system for the delivery of modeling and identification of commercially available compounds for biological testing.
The North Carolina State University Exploratory Center for Cheminformatics Research group, developed ChemModLab to compute quantitative structure-activity relationship (QSAR) models and this will be pulled together with the almost 18million structures currently in the ChemSpider database. These structures are sourced from the scientific literature, chemistry database providers and commercial chemical vendors and screening library providers.
“This data collection provides an ideal basis for combing the QSAR capabilities of ChemModLab with the compound collection and indexing of ChemSpider to allow identification of virtual hit compounds via in silico screening, says ChemSpider boss Antony Williams.