Tools

Calculation and visualisation of all molecular interactions between atoms of molecules of interest, including proteins, nucleic acids, carbohydrates as well as small molecules.

Reliable and open source virtual screening and clustering.

Predicting the protein binding affinity of small molecules using graph-based signatures.

Quantification of the extent of localized purifying selection in protein-coding sequences. The missense tolerance ratio (MTR) summarizes available human standing variation data within genes to encapsulate population level genetic variation.

A novel graph-based signature approach for the quantitative prediction of the effects of missense mutations on protein stability.

An optimised knowledge based method for predicting effects of mutations on protein stability.

An integrated computational approach for quantitative prediction of the effects of missense mutations on protein stability.

Analysis and visualisation of protein dynamics using normal mode analysis. Quantitative prediction of the effects of missense mutations on protein dynamics and stability.

A novel graph-based signature approach for the quantitative prediction of the effects of missense mutations on protein-protein binding affinity.

An optimised novel graph-based signature approach for the quantitative prediction of the effects of missense mutations on protein-protein binding affinity.

Quantitative prediction of the effects of missense mutations on antibody-antigen binding affinity to guide rational antibody engineering.

Optimised predictions of the effects of mutations on antibody-antigen binding affinity.

A novel graph-based signature approach for the quantitative prediction of the effects of missense mutations on protein-DNA binding affinity.

Quantitative prediction of the effects of missense mutations on protein-nucleic acid binding affinities using graph-based signatures.

Quantitative prediction of the effects of missense mutations on affinities of small molecules for proteins using graph-based signatures.

Identification of protein kinase activating missense mutations.

Predicting the effect of mutations in AtpE on Bedaquiline sensitivity.

Prediction of small molecule pharmacokinetic and toxicity properties using graph-based signatures.

Prediction and optimisation of dendrimer intravenous pharmacokinetic profiles.

This manually curated, literature-derived database of the effects of over 1,000 mutations protein-ligand binding affinity together with the three-dimensional structures of the complex.

Accurate prediction of the risk of ccRCC associated with all possible VHL missense mutations.

A relational database to facilitate rational protein engineering of Botulinum for therapeutic use.