Filtered by Blaze™

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

ペプチド・天然リガンドに基づく新規リード探索

バーチャルスクリーニングの計画と実施の鍵は、検討中のターゲットのできるだけ多くの情報を活用し、可能な限り広くケミカルスペースを探索し、その結果、購入する化合物を効果的に決定することです。ここでは、FOXOペプチドの代替となる可能性のある低分子化合物を見つける研究事例を取り上げます。そのために、Blaze™によるリガンドベースのバーチャルスクリーニングとFlare™によるタンパク質構造情報を合わせて活用します。

Finding new leads from peptides and natural ligands

In this study, we used a combination of ligand-based virtual screening with Blaze™ and information about the protein structure from Flare™ to find ligands that could be potentially used as ...

从肽类与天然产物里发现先导化合物

设计、执行一个成功虚拟筛选的关键是利用所有关于靶标的可用信息，在选择、采购化合物时尽可能多地探索不同的化学空间。在本研究中，我们联合使用了基于配体的虚拟筛选方法Blaze与以及从Flare得到的关于蛋白结构的信息以寻找可能合适作为FOXO-肽模拟物的配体。

Finding new chemical matter using electrostatic and shape-based approaches: Successes and failures

Electrostatic and shape-based methods have become a standard part of the drug design workflow, used in hit-finding, hit to lead and lead optimization strategies. The methods build on earlier pharmacophore ...

Adding pharmacophores to shape and electrostatics: Too much of a good thing?

Demonstrated that use of pharmacophore constraints with Cresset electrostatic and shape based scoring method is generally favorable.

From 34-mer peptide to small molecule: Using fields to find new actives for a GPCR receptor from the natural peptide ligand

Cresset consultants were asked to identify novel active compounds for a class II GPCR receptor. There were no known small molecule inhibitors, so the only information available was the natural ...

Virtual screening with 11-beta-HSD-1 resulting in diverse new leads

A client asked Cresset Discovery Services to generate new ideas for lead structures in this area, using the natural ligand as a starting point. Cresset scientists used Blaze to find ...

Fragment hopping with Blaze

This case study uses different virtual screening methods to explore the performance of field and shape-based approaches on a fragment discovery project, comparing and contrasting the results from each.

Providing new lead series and IP position and profile for delivering in-vivo activity

In a three way collaboration between Cresset, the University of Newcastle and Sygnature Discovery, SAR analysis and virtual screening was used to search for a new lead series of inhibitors ...

A novel series of non-peptide small molecules for protein-protein interactions

Cresset consultants were asked to identify drug-like chemotypes to mimic the activity of a series of peptides. Several novel lead molecules were identified for the client, Senexis.

FieldScreen: Virtual Screening Using Molecular Fields. Application to the DUD Data Set

T. Cheeseright, M. Mackey, J. Melville, J.G. Vinter