Using Spark Reagent Databases to Find the Next Move Case study Spark reagent databases are a great way to explore the chemistry that is accessible to you today. In this case study they are used to grow a fragment lead and ... pdf
Using Spark to Identify New Cores for PDE5 Inhibitors: Scaffold-Hopping Sildenafil Case study This case study details a Spark experiment to replace the heteroaromatic scaffold of Sildenafil. The excellent results demonstrate the superior performance of Cresset’s XED force field in describing aromaticity. pdf
Using Spark to generate library design ideas Case study In this example, Spark is used to generate ideas for possible starting point for a library base on S-adenosyl methionine (SAM), a co-factor used as a biological methylation synthon. pdf
Deciphering complex SAR Case study Activity Miner was used to investigate the SAR for a series of DPP-IV inhibitors. Electrostatic differences around a key aromatic moiety accounted for the observed activity changes and were rationalized ... pdf
A novel series of non-peptide small molecules for protein-protein interactions Case study Cresset consultants were asked to identify drug-like chemotypes to mimic the activity of a series of peptides. Several novel lead molecules were identified for the client, Senexis. pdf