This month, Dr Rae Lawrence discusses a workflow that encompasses the elucidation of a reasonable binding mode pharmacophore template with forgeV10. She demonstrates how that template can be used for virtual screening to find diverse chemical series and how the results can ultimately be used for scaffold-hopping and lead optimization. Rae also highlights the experimental set up in blazeV10 and the pitfalls associated with multiple-molecule templates as the virtual screen seed. Read on to find out more.

forgeV10.1 Released

A new version of forgeV10, the computational workbench to understand SAR and design, is now available and is recommended for all users. Of particular note are:

• the ability to apply differential weights to multiple reference molecules.
• a new context sensitive menu on the 3D window.
• support for viewing blazeV10 result files and legacy FieldView projects.
• an improved workflow for molecule design.
• improved pdb download and processing.

Contact us to upgrade or get a free evaluation.

Great Business Returns from Outsourcing

Concluding this series of blog posts, Dr Martin Slater explains Cresset’s very simple fee-for-service model for answering specific questions and addressing key issues in the discovery and early development phases of a new drug.

Cresset’s consulting team has demonstrated the value of outsourcing computational chemistry by delivering valuable results for many clients, proven in terms of patented scientific discoveries that have led to solid business returns.
Read the full article.

European User Meeting

On June 20th, speakers from Merck Serono, e-Therapeutics, Innovative Medicines Group, Trinity College, Dublin and Cresset will present during the scientific program in Cambridge, UK.

Workshop options for computational chemists:

• Using cloud based virtual screening to find new leads.
• Rapidly generating new scaffolds.

Workshop options for medicinal chemists:

• Deciphering complex SAR.
• Designing imaginative and effective compounds.

Register FREE now.

North American User Meeting

The scientific program includes speakers from Novartis, Broad Institute, Innovative Medicines Group, Utica College and Drexel University as well as Cresset.

Workshop option for computational chemists:

• Rapidly generating new scaffolds.

Workshop option for medicinal chemists:

• Designing imaginative and effective compounds.

Book early as we have limited places for this meeting on May 14th in Cambridge, MA. Register FREE now.

Meet us at ACS New Orleans

Meet our experts on booth 706 in the main exhibition hall or outside the COMP sessions at the Morial Convention Center. We’re also presenting on “Scaffold hopping”, “False false positives” and “How GPUs can find your next hit”; see when and where you can hear us.