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Using Spark Reagent Databases to Find the Next Move

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 ...

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.

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.

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 ...

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.

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Using Spark Reagent Databases to Find the Next Move

Using Spark to Identify New Cores for PDE5 Inhibitors: Scaffold-Hopping Sildenafil

Using Spark to generate library design ideas

Deciphering complex SAR

A novel series of non-peptide small molecules for protein-protein interactions

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