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Identifying novel inhibitors against tuberculosis

Using the active site to generate new designs for InhA reductase inhibitors

用SPARK™的生物等排体替换来解决代谢稳定性问题

英语

Addressing metabolic liabilities by bioisosteric replacements with Spark™

Metabolic stability of a compound is a key factor in drug discovery and development. Several compounds with promising pharmacological properties fail to become drugs due to poor metabolic stability profiles. ...

Spark을 이용한 생물 동배체 치환으로 대사 문제를 다루다

Case study | 8 min read

본 사례 연구는 Cresset의 생물 동배체 치환 및 골격 도약(scaffold hopping) 소프트웨어인 Spark를 이용하여 대사 안정성 문제를 다루는 데 있어 생물 동배체 치환이 얼마나 유용할 수 있는지 보여줍니다.

Pick new ligand-protein interactions from the active site with Spark™

Case study | 8 min read

In this case study we will use the new Spark docking feature of the Cresset bioisostere replacement and scaffold hopping tool to prioritize alternative R-groups picking ligand protein interactions directly ...

Spark™を利用して活性部位から新規のリガンド-蛋白質相互作用を見つける

Case study | 2 min read

Spark はCresset社の生物学的等価体(Bioisostere)置換およびスキャフォールドホッピングツールですが、新たにドッキング機能が搭載されました。本事例紹介では、GSK-3βの活性部位の構造をもとに、Sparkを利用してリガンド-蛋白質相互作用を作ることのできる代替置換基を直接見つけ、それら置換基をランクづけすることを解説します。

Spark™을 이용한 활성 자리에서 새로운 ligand-protein간 상호작용의 발견

Case study | 6 min read

본 사례에서는 Cresset사의 bioisostere 치환 및 scaffold hopping 도구인 Spark의 새로운 docking 기능을 이용하여 GSK-3β의 활성 자리에서 직접적으로 ligand-protein간 상호작용을 할 수 있는 대체 R-group을 발견하고 이들을 서열화 하는 것에 ...

从活性位点里发现新的蛋白-配体相互作用

Case study | 2 min read

在本算例中，我们使用Cresset生物等排体替换与骨架跃迁工具SPARK的对接功能，直接从GSK-3β活性位点挑选配体蛋白相互作用可供选择的R-基团替换，并进行优先排序。

Using Spark to design macrocycle BRD4 inhibitors

Case study

Macrocyclization of pharmaceutical compounds plays an increasing role in drug discovery. Macrocycles can provide several advantages such as favorable drug-like properties, and increased selectivity and binding affinity. Here we present ...

At the heart of medicinal chemistry design: The synergistic relationship between Forge and Spark

Case study

Forge™’s Activity Atlas™ models are combined with Spark’s ability to suggest novel, synthetically accessible modifications for your lead structure to explore possible moves from a range of CDK2 inhibitors.

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 ...

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 ...

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Identifying novel inhibitors against tuberculosis

用SPARK™的生物等排体替换来解决代谢稳定性问题

Addressing metabolic liabilities by bioisosteric replacements with Spark™

Spark을 이용한 생물 동배체 치환으로 대사 문제를 다루다

Pick new ligand-protein interactions from the active site with Spark™

Spark™を利用して活性部位から新規のリガンド-蛋白質相互作用を見つける

Spark™을 이용한 활성 자리에서 새로운 ligand-protein간 상호작용의 발견

从活性位点里发现新的蛋白-配体相互作用

Using Spark to design macrocycle BRD4 inhibitors

At the heart of medicinal chemistry design: The synergistic relationship between Forge and Spark

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

Displacing crystallographic water molecules with Spark

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