November and December newsletter 2015

End of year message from CEO

RobRob Scoffin rounds up the significant developments for Cresset throughout 2015. We wish you all a peaceful holiday season and every success for 2016.

Fragment hopping with Blaze

blaze_shape_vs_defaults_2Docking is known to have issues when working on fragment-sized molecules, but what about ligand-based approaches? In this case study Tim Cheeseright uses different virtual screening methods in Blaze to explore the performance of field and shape-based approaches on a fragment discovery project, comparing and contrasting the results from each.

Virtual screening – how many conformations is enough?

Performance of Blaze on DUD data set - ROC AUCAn important question in 3D virtual screening is how to account for conformational flexibility. A recently published paper has concluded that even a very fast and inaccurate conformational search is adequate for this purpose. This runs counter to our experience, so Mark Mackey takes an in-depth look at the question and comes up with some surprising conclusions.

What can the cloud offer computational chemistry?

The latest edition of Innovations in Pharmaceutical Technology (IPT) includes the article Sky’s the Limit by Tim Cheeseright and Katriona Scoffin outlining the key benefits of the cloud for computational chemistry.

Recent citations

  • Discovery of small molecules that inhibit the disordered protein, p27Kip1, Nature Scientific Reports
  • Unusual interfacial phenomena at a surface of fullerite and carbon nanotubes, Chemical Physics
  • Antagonism of human formyl peptide receptor 1 with natural compounds and their synthetic derivatives, International Immunopharmacology
  • Modulation of the transient outward (lto) in rat cardiac myocytes and human Kv4.3 channels by mefloquine, Toxicology and Applied Pharmacology
  • Core chemotype diversification in the HIV-1 entry inhibitor class using field-based bioisosteric replacement, Bioorganic & Medicinal Chemistry Letters

See all citations.

Upcoming events

  • 18 Dec | Young Structural Computational Biology Researchers (EJIBCE) meeting, Coimbra, Portugal
  • 27 Jan | New Approaches in Medicinal Chemistry,Stevenage, UK
  • 9-11 Feb | Bangalore IndiaBIO, Bangaluru, India
  • 21-24 Feb | Structure Based Drug Design Conference, San Diego, CA, USA
  • 1 Jun | Cresset North American User Group Meeting, Cambridge, MA, USA
  • 16-17 Jun | Cresset European User Group Meeting, Cambridge, UK

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