Analysing structure-activity relationships (SAR) using R-group analysis or computational methods such as clustering, matched pair and activity landscape analyses produces valuable information to guide compound optimisation. StarDrop displays these results in a visually intuitive way, making it easy for everyone to interpret the results and quickly draw conclusions.
StarDrop includes a flexible tool to automatically perform R-group decompositions.
StarDrop provides a generalised matched molecular pair analysis tool, integrated with Card View. The matched pairs method identifies pairs of molecules that differ only by replacement of a single, small contiguous fragment. The analysis provides a simple way to identify and assess transformations based on your data. You can identify which transformations have been made, how common these are and what affect they have on properties.
Investigate all pair-wise comparisons for a full data set, or focus on exploring the neighbourhood around a reference compound by highlighting all the matched molecular pairs for this compound.
Matched pair analysis, for example, helps you to identify strategies for lead optimisation by identifying transformations that provide a consistent, significant improvement in a property of interest.
StarDrop provides tools to identify a compound’s nearest neighbours or analyse the activity landscape across a whole data set. Fully integrated with Card View, these analyses construct a network of similar compounds and highlight large variations in properties.
Cluster groups of ‘similar’ compounds together, for example to identify chemical series within a data set of diverse compounds, analyse SAR around hits for triaging results from high throughput screening or to identify ‘regions’ of chemistry that may yield good properties or scores.
StarDrop provides three different approaches to defining clusters:
With StarDrop you can easily search for compounds based on flexible substructure criteria, including the unique ability to specify variable linkers of defined length and cyclicity, as well as:
Variable atom criteria
Variable bond criteria
This peer-reviewed paper in Xenobiotica describes a new method to determine the most likely experimentally-observed routes of metabolism and metabolites based on our WhichP450™, regioselectivity and new WhichEnzyme™ model.
This short video gives an introduction to the Activity Landscape analysis tool in StarDrop and how you can view and…
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 Serotonin transporter. In this example we will use StarDrop’s Nova module to generate new ideas for compounds to improve the potency while maintaining the balance of other properties.
If you’d like to try SAR analysis in StarDrop, simply complete the form and the team will be happy to chat about your needs.
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 discovery process.