Resources

Converting patent data into 3D maps of SAR

Activity Atlas was used to analyze the SAR of a large data set of Orexin 2 receptor ligands taken from the US patent literature, with the objective to quickly investigate ...

Docking Factor-Xa ligands with Lead Finder

Case study

In this case study, two different Lead Finder docking modes (standard and extra precision) were used in docking studies on a small number of Factor-Xa (FXa) protein-ligand complexes originally used ...

From 34-mer peptide to small molecule: Using fields to find new actives for a GPCR receptor from the natural peptide ligand

Case study

Cresset consultants were asked to identify novel active compounds for a class II GPCR receptor. There were no known small molecule inhibitors, so the only information available was the natural ...

Using the Spark reagent databases to identify bioisosteric R-group replacements

Case study

In this case study, the reagent databases based on eMolecules building blocks available with Cresset’s Spark software for bioisosteric replacement were used to identify alternative R-groups for selective inhibitors of ...

Virtual screening with 11-beta-HSD-1 resulting in diverse new leads

Case study

A client asked Cresset Discovery Services to generate new ideas for lead structures in this area, using the natural ligand as a starting point. Cresset scientists used Blaze to find ...

A 3D-QSAR study on DPP-IV inhibitors

Case study

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 ...

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。

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Converting patent data into 3D maps of SAR

Docking Factor-Xa ligands with Lead Finder

From 34-mer peptide to small molecule: Using fields to find new actives for a GPCR receptor from the natural peptide ligand

Using the Spark reagent databases to identify bioisosteric R-group replacements

Virtual screening with 11-beta-HSD-1 resulting in diverse new leads

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

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

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