Filtered by Flare™

Free Energy Perturbations (FEP) on membrane targets: capturing lipid exposed binding in the P2Y1 GPCR complex

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.

Rapid approaches to new scaffold generation accelerate hit-to-lead

Free Energy calculations and bioisosteric replacement studies for the identification of potential inhibitors of SARS-Cov-2 Mpro cystein protease

A quick and accurate hit to lead process for the discovery of CDK9 inhibitors

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

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

Bespoke In Silico Inotropy Prediction

Using Hit Expander and QSAR to design and score new ligands in silico

Combined In Silico and In Vitro Evidence Supporting an Aurora A Kinase Inhibitory Role of the Anti-Viral Drug Rilpivirine and an Anti-Proliferative Influence on Cancer Cells

Using molecular dynamics to produce an ensemble of protein conformations for more biologically-relevant docking experiments

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

본 사례 연구는 분자동역학(MD)을 이용하여 Flare 앙상블 도킹에 이용할 단백질 conformation들의 앙상블을 생성하는 접근 방법의 유효성을 검증합니다.

“炼金术”自由能计算的最佳实践

摘要 炼金术自由能计算是一种有用的工具，可用来预测与分子从一种环境转移到另一种环境时的自由能差异。该方法的标志是使用“桥接”势能函数，该函数代表了不能作为真实化学物种存在的炼金中间态。从这些桥接的炼金术热力学状态收集的数据允许有效地计算自由转移能量（或转移自由能量之差），而模拟时间要比直接模拟转移过程少几个数量级。尽管该方法很灵活性，但必须注意避免常见的陷阱以确保计算出的自由能差对于选定的力场而言是可靠的且可重现的，并且应包括适当的校正以允许与实验数据直接比较。在本文中，作者回顾了炼金术自由能计算几个流行应用领域的当前最佳实践，包括小分子与生物靶标间的相对和绝对结合自由能计算。

用静电互补性快速、高效地优化配体-蛋白复合物的结合与选择性

英语