Chemical space: missing pieces in cheminformatics.
Cheminformatics is at a turning point, the pharmaceutical industry benefits from using the various methods developed over the last twenty years, but in our opinion we need to see greater development of novel approaches that non-experts can use. This will be achieved by more collaborations between software companies, academics and the evolving pharmaceutical industry. We suggest that cheminformatics should also be looking to other industries that use high performance computing technologies for inspiration. We describe the needs and opportunities which may benefit from the development of open cheminformatics technologies, mobile computing, the movement of software to the cloud and precompetitive initiatives.
Ekins
Sean
S
Collaborations in Chemistry, 601 Runnymede Avenue, Jenkintown, Pennsylvania 19046, USA. ekinssean@yahoo.com
Gupta
Rishi R
RR
Gifford
Eric
E
Bunin
Barry A
BA
Waller
Chris L
CL
D002626:Chemistry, Pharmaceutical / Q000379:methods / Q000639:trends; D016208:Databases, Factual; D048088:Informatics / Q000379:methods / Q000639:trends; D016247:Information Storage and Retrieval / Q000379:methods / Q000639:trends; D021281:Quantitative Structure-Activity Relationship; D012984:Software