August 2015 newsletter

Applying the XED molecular mechanics force field to the binding mechanism of GPCRs

This is the third and final blog in this series ‘Agonist and antagonist differences emerge for the Beta2 Adrenergic GPCR‘ by Andy Vinter. Part 3 reports on the tentative finding that agonists stabilize the full complex and fight to keep the Arg131/Glu392 closed whilst antagonists destabilize the complex and encourage the ion pair to open and release the G-protein.
 
 
 

Electrostatics of the Topliss tree

Torch, Cresset’s powerful molecular design tool for medicinal and synthetic chemists, has been used to visualize and give new insight to the deep changes in electrostatic and hydrophobic properties introduced by the substitution patterns recommended by the Topliss tree. See the electrostatics of the Topliss tree.
 
 
 

Cresset contract research: A new breed of CRO

With an excellent success rate in contract research, our prime focus is early phase discovery centering on small molecule design for biological targets. See the specific services offered and why you should choose Cresset as your scientific partner.
 
 
 
 

Presentations from recent conferences

– Examining the diversity of large collections of building blocks in 3D
– Is it worth making? Assessing the information content of new structures
– In silico drug discovery outside the traditional big pharma model

Posters from recent conferences

– Is this compound worth making?
– Scaffold hopping into new DPP-IV protease inhibitors
– Rapid technique for new scaffold generation II: What is the best source of inspiration?

Upcoming events

– 14-16 September | 18th SCI/RSC Medicinal Chemistry Symposium, Cambridge, UK
– 28 September | SAR Symposium, Niigata, Japan
– 6 October | UK QSAR Autumn Meeting, Duxford, UK

See all upcoming events