February 2018 newsletter

Case study: Using Spark to design macrocycle BRD4 inhibitors

Macrocyclization of pharmaceutical compounds plays an increasing role in drug discovery. Macrocycles can provide several advantages such as favorable drug-like properties, and increased selectivity and binding affinity. Dr Matthias Bauer, Computational Chemist at Cresset, presents a case study of designing macrocyclization strategies for reported BRD4 inhibitors with Spark, Cresset’s bioisostere replacement and scaffold hopping tool.

Resurrection of the covalent inhibitor?

Martin Slater and Sylvie Sciammetta explore the revival of interest in covalent inhibitors. This has culminated in a growing list of diverse proteins that have been successfully targeted, that are outside the well-trodden protease area.

Video tips and tricks

  • Macrocyclization using Spark: How to use Spark to macrocyclize a molecule.
  • Ligand growing with Spark: How to grow a starter molecule into a new space, guided by existing ligands, mapping a different regions of the same active site.

See all web clips.

Workshop sessions announced for The Cresset User Group Meeting

Computational, medicinal and synthetic chemists can register for hands-on software workshops, which will take place on June 22 in Cambridge, UK.

The scientific program will be held on June 21. Presenters from the following companies are confirmed: AbbVie Inc., USA; Cancer Therapeutics CRC, Australia; Novartis, Switzerland; Sun Yat-Sen University, China; UCB Biopharma SPRL, Belgium; University of Cambridge, UK; University of Edinburgh, UK.

Upcoming events

  • March 18-22: 255th ACS National Meeting, New Orleans, LA, US
    • Using molecular fields to understand molecular determinants of the olfaction process (CINF; Fragrances, food and cheminformatics; Oral)
    • Adding pharmacophores to shape and electrostatics – too much of a good thing? (COMP; Poster)
  • April 2-6: Drug Discovery Chemistry
    • Meet us on stand 502
  • April 9-13: CCPBioSim Training Week, Bristol, UK
    • We are proud to be supporting CCPBioSim is their drive to improve and integrate biomolecular simulation software

See all events.