Computational chemistry news including CEO end of year message.
Cresset publishes November & December 2016 newsletter
CEO end of year message
Rob Scoffin reviews 2016 which has been an exciting year of developments for Cresset.
Docking Factor-Xa ligands with Lead Finder
In this case study, two different Lead Finder docking modes (standard and extra precision) were used in docking studies on a small number of Factor-Xa (FXa) protein-ligand complexes originally used in the CSAR 2014 benchmark exercise.
Spark reagent databases
The November release of the Spark reagent databases derived from eMolecules is now available.
Web clip tips and tricks
- Using Column Script Editor to perform table calculations
- Using Column Script Editor to calculate descriptors
- Using the Activity and Model Manager
Elucidating binding mode and molecular interaction of new class of anti-fungal drugs
Dr Martin Slater, Director of Cresset Discovery Services, describes how modeling work was critical to predicting the binding mode of the inhibitor and important interacting amino acid residues.
Recent citations and presentations
- Interactions of human serum albumin with doxorubicin in different media, Chemical Physics Volumes 483–484, 2017, 26–34
- Efficient and biologically relevant consensus strategy for Parkinson’s disease gene prioritization, BMC Medical Genomics2016 9:12
- 3D-RISM: Better water positions through improved electrostatics?
- Review of Cresset seminar at the Chem-Bio Informatics Society Annual Meeting 2016, Japan
Pave the way for more repurposed drugs
David Cavalla, Numedicus, argues that linking prescriptions to medical conditions would make it easier for companies to re-coup costs and open the way to market for repurposed compounds for rare diseases.
The Cresset User Group Meeting – June 29-30, 2017 – Cambridge, UK
- June 29: Scientific program featuring invited speakers from four continents. Cresset in-house experts will present the latest software developments, including a showcase of our new structure-based design tool.
- June 30: Hands-on software workshops.
Computational solutions for drug discovery