Resources

3D-QSAR study on JAK inhibitors

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 ...

Activity Atlas analysis of sodium channel antagonists. Part I: SAR of the right-hand side phenyl ring

Case study

This case study demonstrates the use of Activity Atlas in analyzing the SAR of the phenyl ring in a small series of Nav1.7 sodium channel antagonists, in the absence of ...

Aromatic heterocycles modeled in TorchLite

Case study

The XED force field uses multi-poles to model negative electron density resulting in enhanced description of intramolecular interactions and substituent effects on aromatic systems. The effect of using the XED ...

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.

Converting patent data into 3D maps of SAR

Case study

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 ...

desktop

Server

Filtered by Case study

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

Activity Atlas analysis of sodium channel antagonists. Part I: SAR of the right-hand side phenyl ring

Aromatic heterocycles modeled in TorchLite

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

Converting patent data into 3D maps of SAR

Docking Factor-Xa ligands with Lead Finder

Filter resources

Try Cresset solutions on your project