2D structure alignment
Using the 2D structure alignment tool in StarDrop, define a substructure to perform a rigid alignment of molecules in the data set.
Generate interactive charts, chemical spaces and R-group analyses
Data visualisation in StarDrop
StarDrop can instantly display a comprehensive range of compound data visualisations. You can view multiple charts simultaneously, all of which are interactively linked to one another and the underlying data, enabling you to explore the relationships between multiple properties and compound structures.
The best methods for your projects
Charts and dashboards
StarDrop’s drug discovery data visualisation provides a wide variety of chart types, including:
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Histograms
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Box plots
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SAR and category plots
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2D and 3D scatter plots
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Radar plots
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Heat maps
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Pie charts
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Line and multi-line plots
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ROC curves
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You can include multiple data sets and series in the same chart, represent additional properties by colour, point, size and symbol, border or transparency, and trellis charts to highlight relationships between compounds, properties and data sets.
With StarDrop you can instantly zoom, pan and rotate your charts to spot important relationships. Explore your data further by interactively selecting interesting compounds or filter the data in your charts by multiple properties. Compounds of interest can be annotated and labelled and you can also customise your charts with different fonts, ready for inclusion in your reports or publications by simple copy and paste.
Chemical space
StarDrop’s unique 2- and 3-dimensional chemical spaces enable you to easily explore the distribution of properties or scores across the diversity of chemistry in your project and consider the impact of different compound selection strategies.
- Multiple data sets: compare different chemical series and thousands of data points
- Flexible: create chemical space projections based on structure or properties
- Easy visualisation: set colour, symbol, size, border and transparency of points in the plot, according to properties or scores to identify ‘hot spots’ of high quality compounds and narrow down your choices quickly
- Selection: quickly and easily select sets of compounds with a balance of properties while spreading risk across different chemistries
- Get more detail: see a compound’s structure by hovering over the corresponding point and click for more detail or further analysis
Information-rich SAR plots
With StarDrop you can create information-rich structure-activity relationship (SAR) plots, enabling you to visualise the impact of variations to R-groups, fragments or linkers on the properties of compounds within a chemical series.
StarDrop’s visualisation capabilities include the ability to display various chart types within each cell of an SAR plot including:
- Heat maps
- Radar plots
- 2D scatter plots
- Pie Charts
You can represent additional properties by colour and size, and trellis charts to highlight relationships between compounds, properties and data sets.
Clustering
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:
- Maximum common substructure
- Compound similarity
- Properties
Compound data visualisation resources
Optibrium’s quantum mechanics and machine learning methods predict routes of drug metabolism
Peer-reviewed study published in Xenobiotica describes an innovative new method that predicts the routes and products of Phase I and II metabolism with high sensitivity and greater precision than
other approaches
Heat maps in StarDrop
In StarDrop you can display heat maps for the properties contributing to an MPO score. We’ve extended this capability by…
When comparing to other similar software, StarDrop is very user-friendly, particularly very easy to install, to execute. and to renew the license.
University Professor, Republic of Korea
Even a novice in my group without decent modeling background or exeprience was able to run the key modules of StarDrop efficiently after just a few hours training
How much will StarDrop cost me?
The answer is, it depends. Our CCO, James, explains which factors influence the cost of drug discovery platforms.
Interested in better compound data visualisation?
If you’d like to try data visualisation in StarDrop, simply complete the form and the team will be happy to have a chat to understands your needs.
Why StarDrop?
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.