What can the cloud offer computational chemistry?

The latest edition of Innovations in Pharmaceutical Technology (IPT) includes the article Sky’s the Limit by Tim Cheeseright and Katriona Scoffin of Cresset outlining some of the key benefits of the cloud for computational chemistry.

They point out that, “computational chemistry methods all involve a trade-off between accuracy and computational resources”. Cloud computing makes it easy to access computing power on a flexible basis, translating to “better results faster and cheaper”. Other benefits include, “flexible access to computing resources meaning users only pay for what they need” and “easy to use web interfaces that remove the need for local installation”.

Issues of security around using the cloud are also discussed, notably that, “cloud computing is an infrastructure and, in that sense, the security is as good as the product that is built upon it.”

The article also includes a recent example of how Cresset used Blaze Cloud to cluster a large database to create a diverse compound library.