Fast Follower: Optimising P450 Metabolic Stability

May 18, 2022

Fast Follower: Optimising P450 Metabolic Stability

In this example we will explore the feasibility of pursuing a fast-follower for Buspirone, a 5-HT1A ligand used as an anti-anxiolytic therapeutic, which has a known liability due to rapid metabolism by CYP3A4. This example illustrates the use of StarDrop’s P450 metabolism models to explore structural modifications with the aim of identifying potent analogues with significantly improved stability with respect to CYP3A4.

To try this example yourself, download the example project file and follow the step-by-step guidelines in this PDF.

Please note that the tutorial explores core features of StarDrop and the P450 module. If you don’t have access to this module and would like to arrange a free trial license, please email us at [email protected]

Please note that this video was recorded with StarDrop v5.5, so there may be small differences in appearance, however the process demonstrated is unchanged.

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With its comprehensive suite of integrated software, StarDrop™ delivers best-in-class in silico technologies within a highly visual and user-friendly interface. StarDrop™ enables a seamless flow from the latest data through predictive modelling to decision-making regarding the next round of synthesis and research, improving the speed, efficiency, and productivity of the drug optimisation and discovery process.