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Up Directory CCL 23.11.14 Using computational methods to design and prioritize molecules within drug design, Online
From: chemistry-request at
To: chemistry-request at
Date: Tue Oct 17 12:04:15 2023
Subject: 23.11.14 Using computational methods to design and prioritize molecules within drug design, Online
Register here -

Join our upcoming webinar to find out more about our specifically tailored 
software offering, available to academics. Throughout this webinar we will 
explore how to use computational methods to design and prioritize novel small
molecules in Sparkâ„¢, our bioisosteric replacement platform, and Flareâ„¢, the 
comprehensive platform for ligand and structure-based drug design.

Tankyrase-1 (TNKS-1) is a poly(ADP-ribose) polymerase enzyme involved in 
many physiological processes ranging from telomere maintenance, Wnt 
signalling, mitosis and insulin-mediated glucose uptake. Encouragingly, 
TNKS-1 is a druggable modulator of Wnt/β-catenin signalling, a critical 
signalling cascade implicated in cancer stem cell renewal, which accordingly 
has placed TNKS-1 at the epicentre of ligand and structure-based small 
molecule anti-cancer drug design.

Despite being a well characterized drug target, the search for small molecule 
inhibitors of TNKS-1 becomes exceedingly difficult without efficient 
computational means to explore chemical space for new drug-like molecules and 
bioisosteres, in addition to accurately discriminating between target binders 
and non-binders.

Thankfully, Spark™, Cresset’s bioisosteric replacement platform, and Flare™, 
Cresset’s comprehensive platform for ligand and structure-based molecule 
design can be deployed in a combined computational drug discovery workflow 
to rapidly discover new molecules capable of binding within the active site 
of TNKS-1.

Register here -
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