Scaffold Hopping with Library Enumeration

Scaffold Hopping with Library Enumeration In this example we are going to use the library enumeration feature in StarDrop’s Nova module, in combination with R-group analysis, to generate a virtual library representing a potential new lead series. This will be based on...

Automatic QSAR Model Building and Validation

Automatic QSAR Model Building and Validation 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...

R-Group Analysis

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...

Automatic Generation of New Compound Ideas

Automatic Generation of New Compound Ideas During this example we will consider three compounds from a lead series which we would like to try to evolve into a candidate. The compound has a good profile of ADME properties but insufficient inhibition of the target, the...