Software resources

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

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。

How the AI revolution can accelerate early drug discovery

Can AI and ML accelerate delivery of a final drug candidate?

Accelerating drug discovery using Free Energy Perturbation Identification of Potential Inhibitors of SARS-Cov-2 Mpro Cystein Protease

Bespoke In Silico Inotropy Prediction

Discovery of High-Affinity Amyloid Ligands Using a Ligand-Based Virtual Screening Pipeline

In this publication, co-authored by Cresset CSO, Mark Mackey, a 3-stage ligand-based virtual screening pipeline was used to discover new amyloid fibril-binding ligands.

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

Prioritizing the Most Promising Virtual Screening Hits

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

Drug Repurposing for Treatment of Cancer Through Outsourcing In Silico Drug Discovery

Bespoke In Silico Inotropy Prediction