用QSAR模型对新设计的分子进行优先级排序——SARS-CoV-2 Mpro抑制剂的2D与3D QSAR研究 Case study | 3 min read 开发稳健、预测性的抗SARS-CoV-2 Mpro活性的定量结构活性关系(QSAR)模型,可以阐明活性、为新分子设计提供信息。Cresset Discovery CRO团队使用一个包含76个已知实验活性、常见结合模式的化合物数据集1-6,在分子建模解决方案FlareTM中构建预测性机器学习(ML)和Field 3D-QSAR方法模型7。
A ligand-based approach to PDE10A activity prediction: predictive QSAR models of a high-quality published data set Case study | 21 min read In this case study, a dataset of 77 crystal structures of phosphodiesterase 10A was used to demonstrate the predictive capabilities of 3D QSAR methods in Flare™.
基于配体的方法进行PDE10A的活性预测:高质量公开数据集的预测性QSAR模型 Case study | 7 min read 理解Flare 3D-QSAR在构建 PDE10A抑制剂活性预测模型的预测能力与优势
Free Energy Perturbations (FEP) on membrane targets: capturing lipid exposed binding in the P2Y1 GPCR complex Case study | 16 min read This case study showcases the use of Flare™ FEP for accurately calculating binding affinities for a dataset of 30 ligands that bind between the lipid and GPCR interface in P2Y1.
膜蛋白的自由能微扰计算——用Flare FEP精确地计算暴露于脂质与GPCR P2Y1界面上配体的结合亲合力 Case study | 5 min read 本案例研究演示了如何用Flare™ FEP精确地计算30个结合在P2Y1脂质与GPCR界面上配体数据集的结合亲和力。
A quick and accurate hit to lead process for the discovery of CDK9 inhibitors Case study | 18 min read Using positional analogue scanning combined with free energy calculations to accelerate the hit-to-lead-process.
将Flare™ Hit Expander和Flare FEP快速且准确的苗头到先导过程用于CDK9抑制剂的发现 Case study | 5 min read 联合使用取代位衍生物扫描与自由能计算来加速从苗头到先导化合物的优化
Identifying novel inhibitors against tuberculosis Case study | 11 min read Using the active site to generate new designs for InhA reductase inhibitors
Using molecular dynamics to produce an ensemble of protein conformations for more biologically-relevant docking experiments Case study | 11 min read We validate the approach of using molecular dynamics (MD) to produce an ensemble of protein conformations to be used with ensemble docking in Flare
생물학적으로 더 유의미한 도킹 실험을 위해 분자동역학을 이용하여 단백질 conformation들의 앙상블 생성하기 Case study | 8 min read 본 사례 연구는 분자동역학(MD)을 이용하여 Flare 앙상블 도킹에 이용할 단백질 conformation들의 앙상블을 생성하는 접근 방법의 유효성을 검증합니다.