For installation, please follow the instructions in the github repo.
Sample and Dock webservice can be accessed from SMALTR.

Sample and Dock Design Visualizations

CDK2 nDesign TMAP

Comparison of different number of designs per cycle for CDK2 designs. Only best designs of each cycle is plotted.

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M^Pro TMAP

Best design of each cycle for M^Pro (20 designs each cycle and 24-hour run)

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CDK2 20 initial Scaffolds TMAP

Comparison of designs from 20 different initial scaffolds. All designs from each run are plotted (20 designs each cycle and 24-hour run). The 20 scaffolds used are shown below.

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The Top 20 Scaffolds in ChEMBL Used as Initial Scaffold

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Other TMAPS

CDK2 20 Design TMAP

All designs for CDK2 from the trial with 20 designs per cycle and 24-hour run

CDK2 Ensemble TMAP

Best 5 designs of each cycle for CDK2 using top 5 ensembling appproach (20 designs generated from previous top 5 designs for each cycle, and 24-hour run)

CDK2 Latent Space UMAP

Comparison of different number of designs per cycle for CDK2 designs. 3D UMAP generated using the latent space coordinates (Tree Space, 28 dimensions). All designs plotted.

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