From: chemistry-request at
To: chemistry-request at
Date: Fri Jun 30 09:17:07 2023
Subject: 23.08.17 Cresset Webinar: Using Hit Expander and QSAR to design and score new ligands in silico
Using Hit Expander and QSAR to design and score new ligands in silico

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Date: Thursday 17th August, 2023
Time: 2pm BST / 3pm CEST / 9am EDT / 6:30pm IST
Duration: 45 minutes
Format: Webinar

Hit Expander is a new component of Flare that enables chemists to 
quickly explore chemical space by manipulating promising molecules 
with conservative changes. This includes the addition of small functional 
groups such as halogens, methyl or methoxy groups, as well as the 
option to convert aromatic carbon atoms to nitrogen atoms. After 
generating the library of analogues, other components of Flare can be 
used to help prioritize analogues for synthesis.

In this webinar we present a case study using Hit Expander to design 
a new library of analogues, and subsequently predict the relative 
binding affinity of each analogue against our target protein. Results 
are cross-validated using predictive features, such as QSAR, within 
Flare – the combination of which gives the scientist more confidence 
in the potential of their results before spending precious resources 
conducting time-consuming SAR experiments. This approach can thus 
facilitate hit and lead optimization in drug discovery projects.

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