Fig. 2: Overview of the computational pipeline. | npj Systems Biology and Applications

Fig. 2: Overview of the computational pipeline.

From: Integrative structural profiling and ligand optimisation across the transthyretin mutational landscape

Fig. 2

Starting from the wild-type (WT) TTR sequence and known point mutations, AlphaFold3 was used to generate structural models for all the variants. Predicted structures were assessed and analysed in latent space and by means of contact networks to evaluate structural impact. Ligand docking was performed to assess mutation-dependent binding affinities. Finally, the optimisation of the existing ligand was proposed to better fit with the existing variants.

Back to article page