Next-generation QSAR

✍ Scribed by Tudor I. Oprea

• Publisher: Wiley (John Wiley & Sons)
• Year: 2011
• Tongue: English
• Weight: 88 KB
• Volume: 30
• Category: Article
• ISSN: 1868-1743
• DOI: 10.1002/minf.201180001

✦ Synopsis

The unprecedented availability of chemical and biological structure-property data is creating new opportunities for cheminformatics and QSAR. This major shift in the perception of QSAR is fostered by both scientific and societal causes. From a scientific standpoint, massive amounts of data requiring interpretation and modelling have accumulated due to high throughput biology and chemistry. At the societal level, the open-access movement has facilitated the production of large-scale databases such as PubChem and ChEMBL, which are complemented by for-fee databases. As access to massive amounts of data is no longer a hindrance, the demand for predictive models based on molecular structures has increased.