Date: Thursday 17th August, 2023
Time: 2pm BST / 3pm CEST / 9am EDT / 6:30pm IST
Duration: 45 minutes
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.
About the presenters
Boyli Ghosh completed her PhD in Computational Chemistry at the Indian Association for the Cultivation of Science, India. She then worked two and half year in two computational software development companies, Prescience Insilico, Bangalore and PharmCadd, South Korea as a Research Scientist. Boyli has experience of working in the application of various Quantum mechanical methods on small molecules, QM/MM calculations on enzymatic systems and different insilico methods for ligand-based drug design. As an Application Scientist at Cresset Boyli’s responsibilities include training and supporting customers, enabling them to achieve their scientific goals using Cresset’s ligand-based and structure-based software solutions.