by Marina Chenery | May 18, 2022 | StarDrop Tutorials, Tutorials
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...
by Marina Chenery | May 18, 2022 | StarDrop Tutorials, Tutorials
Addressing Toxicity Risk in Multi-Parameter Optimisation In this example we will illustrate how knowledge-based predictions of toxicity can be used within a MPO environment to guide the selection and design of compounds with a good balance of properties and reduced...
by Marina Chenery | May 18, 2022 | StarDrop Tutorials, Tutorials
Video Summary In this example, Scaffold Hopping with Library Enumeration, we are going to use the library enumeration feature in StarDrop’s Nova module, in combination with R-group analysis. We will generate a virtual library representing a potential new lead series,...
by Marina Chenery | May 18, 2022 | StarDrop Tutorials, Tutorials
In this example we will use the Profile Builder in StarDrop’s MPO Explorer module to derive a multi-parameter scoring profile, based on a data set initially described by Wager et al. [ACS Chem. Neurosci. 1 p. 435 (2010)]. Wager et al. used this data set to develop a...
by Marina Chenery | May 18, 2022 | StarDrop Tutorials, Tutorials
This example explores the application of the Auto-Modeller module to build a QSAR model of potency against the Muscurinic Acetylcholine M5 receptor, based on public domain Ki data. The resulting model is applied to novel compound to predict their properties and...
by Marina Chenery | May 18, 2022 | StarDrop Tutorials, Tutorials
R-Group Analysis In this example we look at R-Group analysis of chemical series to identify key functionalities which influence potency. One example looks at a series of analogues of Buspirone and a second uses a multi-scaffold R-group analysis to analyse SAR across...