Cresset Blog
Make Way for Virtual Screening
14 June 2013
Virtual screening is being hailed by some as a superior method of evaluating compounds compared to high throughput screening. However, it’s still important to choose wisely between a ligand- or protein-based model template, as both are prone to mishandling. In the June issue of Innovations in Pharmaceutical Technology, Cresset’s Tim Cheeseright and Rob Scoffin discuss [...]
Activity Miner – More Fire Power Coming to Torch and Forge
12 June 2013
We have been looking at ways to improve the navigation of structure activity relationship data. In Forge we have the capability to create a quantitative relationship between the molecular fields and the activity, but this is a time-consuming task that is not always successful. We wanted to add both automated and manual methods to extract [...]
Using Cresset’s Fields to Find Cdc25 inhibitors
12 June 2013
A recent paper describes the use of Forge and Blaze to discover a series of novel reversible inhibitors of the dual-specificity phosphatase Cdc25. In the prospective study, a field point pharmacophore model was generated using Forge from three structurally diverse, reversible Cdc25 inhibitors and used in field-based virtual screening (Blaze) of 3.7 million commercially available [...]
What Does Scaffold Hopping Mean to You?
12 June 2013
One of the most popular requests for our consulting services team is to conduct ‘scaffold hopping’. The aim of scaffold hopping is to find new chemical structures with similar biological activity to the original by changing components of the molecule. One issue with scaffold hopping is the phrase itself; it can mean slightly different things [...]
BlazeV10GPU Released
11 June 2013
We are delighted to announce the release of BlazeV10GPU. This update to Blaze is available to all customers at no extra charge and includes all of the infrastructure needed to convert a standard blaze install to the GPU version. Our 18 month project to convert our core algorithms to run in a GPU environment has [...]
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