Date
Date: Thursday 17th August, 2023
Time: 2pm BST / 3pm CEST / 9am EDT / 6:30pm IST
Duration: 45 minutes
Format: Webinar
Using Hit Expander and QSAR to design and score new ligands in silico
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.
