Resources

Identifying bioisosteres of the benzazepine scaffold

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 ...

交付结构新颖、具有自主知识产权与体内活性的先导化合物

Case study | 3 min read

从2012年到2014年，Cresset咨询服务团队与Newcastle大学和Sygnature Discovery就MRC资助的骨关节炎项目开展了三方合作，为计算建模工作做出了贡献。Strathclyde大学[1]和Newcastle大学[2]进行了重要的实验，确定了蛋白Matriptase是导致关节中胶原降解疾病通路的关键介质。该蛋白靶标[3]是丝氨酸蛋白酶家族的成员，Steinmetzer[4]改造了尿激酶拟肽抑制剂并获得该靶标的共晶结构。这些抑制剂含有众所周知与P1口袋相互作用的苯甲脒基，该片段对这类蛋白酶的活性至关重要。建模工作的目的是为Newcastle大学提供新的Matriptase抑制剂先导化合物，不但要求具有自主知识产权，而且更重要的是具有更有利的体内活性特征。

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 ...

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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Identifying bioisosteres of the benzazepine scaffold

Tackling selectivity with Activity Atlas

交付结构新颖、具有自主知识产权与体内活性的先导化合物

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

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

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