Resources

A 3D-QSAR study on DPP-IV inhibitors

A robust 3D-QSAR (Quantitative Structure Activity Relationship) model was built for a data set of 73 dipeptidyl peptidase IV (DPP-4, a serine protease) inhibitors using Forge, Cresset’s powerful ligand-focused workbench ...

Displacing crystallographic water molecules with Spark

Case study

Spark was used to carry out a water displacement experiment, starting from the published X-ray crystal structure of a selective inhibitor of Bruton’s tyrosine kinase (Btk). Spark was able to ...

Elucidating the bioactive conformation of CCR5 inhibitors

Case study

This case study shows how FieldTemplater, working from just a few 2D structures of known active CCR5 Chemokine Receptor inhibitors, was able of correctly reproduce the bioactive conformation of the ...

Fragment hopping with Blaze

Case study

This case study uses different virtual screening methods to explore the performance of field and shape-based approaches on a fragment discovery project, comparing and contrasting the results from each.

Identifying bioisosteres of the benzazepine scaffold

Case study

Working from just a 2D fragment of a known active D3 antagonist we show how Spark was able to quickly identify a variety of alternative scaffolds, some of which have ...

Tackling selectivity with Activity Atlas

Case study

In this case study, Activity Atlas was used to analyze the SAR of a series of adenosine A1, adenosine A2a and adenosine A3 antagonists, with the objective to investigate and ...

Finding potential new IP with novel bioisosteres of mGluR5 modulators

Case study

This case study shows how Spark was used to find novel bioisosteres for mGluR5 modulators. The scaffold hopping technique using molecular fields identified existing and potential new intellectual property in ...

Providing new lead series and IP position and profile for delivering in-vivo activity

Case study

In a three way collaboration between Cresset, the University of Newcastle and Sygnature Discovery, SAR analysis and virtual screening was used to search for a new lead series of inhibitors ...

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 ...

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 ...

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A 3D-QSAR study on DPP-IV inhibitors

Displacing crystallographic water molecules with Spark

Elucidating the bioactive conformation of CCR5 inhibitors

Fragment hopping with Blaze

Identifying bioisosteres of the benzazepine scaffold

Tackling selectivity with Activity Atlas

Finding potential new IP with novel bioisosteres of mGluR5 modulators

Providing new lead series and IP position and profile for delivering in-vivo activity

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

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