August 2015 newsletter

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

Summary of analysis of collected confsThis 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

Electrostatics_Topliss treeTorch, 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

Value-for-money_Outstanding-results_Professional-service_white-space_2With 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