October newsletter from Cresset


News on software for small molecule discovery and design.

New KNIME node and Pipeline Pilot (V2.4.0) components released

Create an Activity Atlas model in KNIMEWe are delighted to announce the release of the latest set of workflow components for KNIME and Pipeline Pilot environments. This release introduces nodes for Activity Atlas, a component of Forge, and kNN plus a number of enhancements to existing components. New example workflows and protocols have been created for both KNIME and Pipeline Pilot to illustrate the usage of these new components.

Displacing crystallographic water molecules with Spark

Electrostatics starter molecule_Compound 11_Compound 10In this new case study Spark, Cresset’s software for bioisosteric replacement, was used to carry out a water displacement experiment, starting from the published X-ray crystal structure of a selective inhibitor of Bruton’s tyrosine kinase (Btk). Spark was able to displace the water molecule bridging the interaction between the inhibitor and the P-loop backbone residues of Btk, correctly identifying the same alternative bicyclic indazole fragments found in the original publication which makes a direct interaction with the protein. The availability of a sufficiently diverse source of reagents was crucial in demonstrating the feasibility of this approach.

Sally Rose 1955 – 2015

Sally ROSE (1955-2015)It is with sadness that we heard of the passing of Sally Rose, co-founder of BioFocus and former Business Development Manager with Cresset. Andy Vinter, Chairman of Cresset, leads tributes to Sally.

Presentations from UK-QSAR, hosted by Cresset

UK-QSAR autumn 2015 delegatesWe were delighted to host the autumn UK-QSAR meeting at Imperial War Museum Duxford. The meeting was well attended and the venue proved popular with delegates who enjoyed exploring the many aircraft on display. See the presentations which are approved for publication.

Cancer Therapeutics Cooperative Research Centre chooses Blaze for virtual screening

Blaze workflowCancer Therapeutics CRC (CTx), a collaborative partnership of leading research institutes, universities and biotechnology companies in Australia, has licensed the virtual screening software Blaze for cancer research. Read more.


Upcoming events

8 November | 11th German Conference on Cheminformatics, Fulda, Germany
8-13 November | 2015 AIChE Annual Meeting, Salt Lake City, UT, US
24 November | Academic Drug Discovery III, London, UK
27 November | Molecular Graphics and Modelling Society young Modellers’ Forum, London, UK
9-11 February | Bangalore IndiaBIO, Bangaluru, India
1 June | Cresset North American User Group Meeting, Cambridge, MA, US
16-17 June | Cresset European User Group Meeting, Cambridge, UK
See all upcoming events.

To read more information, click here.

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