Visualization of «big» chemical data and generation of new structures
SynMap
Generation of new structures with specified properties
Opportunities
Comparative analysis of datasets
The module projects the structures of compounds onto a plane where they are grouped based on molecular similarity. This visualization of the chemical space allows you to visualize the chemical diversity of a dataset, as well as to compare different datasets. For example, you can compare toxic and non-toxic compounds
Navigating the chemical space
Working with subsamples
Map tools allow you to quickly select groups of closely located connections and form subsamples based on them
Generation of new compounds with specified properties
SynMap can generate new structures with similarity to those already projected on the map, allowing for rapid expansion of the chemical space of promising classes of compounds. SynMap can additionally impose a wide range of constraints on the structures in terms of map area, drug similarity, boiling or melting points, toxicity, lipophilicity, solubility, and more. The generated compounds can be placed in a separate dataset and processed by Syntelly models
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