ChEMBL activity space Navigator is a freely available intuitive online tool for visualization and navigation through the chemical space of ChEMBL activity space.
ChemSpace Tracker is a tool that allows to navigate and explore chemical space around user-defined molecules of interest – so-called “trackers” or tracking set. Trackers will be projected onto the map in order to tag regions of the chemical space containing their close analogues.
The user can choose different types of map coloration. Regions of the chemical space around the tracker Maps can be zoomed to improve chemotype separation.
When the number of closest neighbors of the tracker is reasonably small (less then 1 000) they can be displayed and further downloaded. The user can select the source of the compounds to be displayed.
The user can choose different types of map coloration. Regions of the chemical space around the tracker Maps can be zoomed to improve chemotype separation.
When the number of closest neighbors of the tracker is reasonably small (less then 1 000) they can be displayed and further downloaded. The user can select the source of the compounds to be displayed.
Zabolotna, Y. et al. Chemspace Atlas: Multiscale Chemography of Ultralarge Libraries for Drug Discovery. J. Chem. Inf. Model. 62, 4537–4548 (2022).
Bort, W. et al. Inverse QSAR: Reversing Descriptor-Driven Prediction Pipeline Using Attention-Based Conditional Variational Autoencoder. J. Chem. Inf. Model. 62, 5471–5484 (2022).
Bort, W. et al. Inverse QSAR: Reversing Descriptor-Driven Prediction Pipeline Using Attention-Based Conditional Variational Autoencoder. J. Chem. Inf. Model. 62, 5471–5484 (2022).