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공유 결합 억제제의 효율적인 설계

본 사례에서는 Bruton’s Tyrosine Kinase(BTK) 억제제 Evobrutinib 의 발견을 예로 들어 Flare 의 공유 결합 도킹 워크플로가 공유 결합 화합물의 효율적인 설계 및 우선 순위 매김에 어떻게 활용될 수 있는지 ...

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。

3D-QSAR study on JAK inhibitors

Case study | 10 min read

196 inhibitors of Janus Kinases JAK1 and JAK2 were used to develop predictive machine learning and Field QSAR models in Forge

JAK 억제제의 3D-QSAR 연구

Case study | 8 min read

Forge은 구조-활성 상관(SAR) 및 분자 설계를 위한 Cresset사의 ligand 기반 워크벤치로 Field QSAR 또는 머신 러닝 방법을 통해 신뢰성 및 예측성이 높은 정량적 구조-활성 상관(QSAR) 모델을 구축할 수 있습니다. 공통적인 ...

JAK抑制剂的3D-QSAR研究

Case study | 2 min read

196 inhibitors of Janus Kinases JAK1 and JAK2 were used to develop predictive machine learning and Field QSAR models in Forge

JAK阻害薬の3D-QSAR

Case study | 3 min read

Forge™ は構造活性相関解析および分子デザインのためのCresset社のリガンドベース中心の創薬支援ソフトウエアです1。Forgeは、Cressetの3D-QSARの実装であるField QSARまたは他の機械学習手法によって、信頼性・予測性の高い定量的構造活性相関(QSAR)モデルを構築します。共通の結合モードをもち適度な結合力または活性値の分布があれば、どのようなデータセットに対しても一定のモデルを構築することができます。この事例紹介では、Janusキナーゼ JAK1およびJAK2阻害活性をもつ196個の分子からなるデータセットを使用し、Forgeによる活性予測機械学習およびField QSARモデルを構築します。QSARモデル情報ツールを使用して予測性能を最大化するモデルを選択し、3D表示でモデルを視覚化してその解釈を支援します。

Investigating the SAR of XIAP ligands with Electrostatic Complementarity maps and scores

Case study

In this case study, we used the Electrostatic Complementarity™ maps available in Flare™ to investigate the protein-ligand electrostatic interactions and the SAR of a set of inhibitors of the X-linked ...

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 ...

Comparing ligand and protein electrostatics of Btk inhibitors

Case study

In this case study, protein interaction potentials implemented in Flare were used to calculate a detailed map of the electrostatic character of the protein active site of Bruton’s tyrosine kinase ...

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공유 결합 억제제의 효율적인 설계

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

3D-QSAR study on JAK inhibitors

JAK 억제제의 3D-QSAR 연구

JAK抑制剂的3D-QSAR研究

JAK阻害薬の3D-QSAR

Investigating the SAR of XIAP ligands with Electrostatic Complementarity maps and scores

Using Spark to design macrocycle BRD4 inhibitors

Comparing ligand and protein electrostatics of Btk inhibitors

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