Posts Tagged ‘GPCR’
Molecular Dynamics on GPCRs
25 August 2011
Surveying the field of molecular dynamics (MD) in biomolecular systems at any point in time, the strongest conclusion you can draw is that the last generation of simulations underestimated the amount of sampling needed to get accurate results. Fortunately, the march of Moore’s Law eventually solves that problem. Unfortunately, in the mean time, the sophistication [...]
Discovering Bioisosteres of mGluR5 Modulators
30 September 2010
The metabotropic glutamate receptors (mGluR) have become popular and important targets in small molecule drug discovery. In particular there is increasing interest in and clinical trials of mGluR5 antagonists in the treatment of anxiety, depression, pain, gastro-esophageal acid reflux disease (GERD), Parkinson’s disease, epilepsy, and Fragile X Syndrome (FXS). The allosteric binding site of mGluR5 [...]
FieldView – Using Free Software to Study SAR Trends
01 September 2010
FieldView is a molecular editor and viewer that displays molecules in 2D or 3D with their associated Field patterns and physicochemical properties. FieldView can be used to analyze activity, toxicity and ADME properties and correlate them with molecular Fields. FieldView is available for free from: www.cresset-group.com/product/fieldview Histamine plays a variety of physiological roles in the [...]
Library Design – Novel H3 Anatagonists
13 July 2010
There is a delicate balance to be struck in library design between identifying all the chemical scaffolds that are potentially active, whilst retaining a manageable library of compounds that is tractable and cost-effective for routine screening. Field templates can be used in library design to predict activity of compounds both at therapeutic targets as well [...]
Rational Drug Design Against GPCRs: Application to CCK2 Antagonists
17 December 2009
Process: Identify 3 diverse actives for CCK-2 (top left) Process these actives using FieldTemplater to generate a binding model ( lower left) Load 18 diverse actives with known CCK-2 binding affinities (lower right ) into FieldAlign together with the result from FieldTemplater Use FieldAlign to score each of the 18 new molecules against the Field [...]
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