kinase

KinDEL is a large DNA-encoded library dataset containing two kinase targets (DDR1 and MAPK14) for benchmarking machine learning models.

The Kinase Library: a Global Atlas of the Human Protein Kinome

A web application to track the kinase research done by the SGC.

⚡ A package to automate quantum mechanical calculations and molecular dynamics simulations of drugs.

Multi-omic computational pipeline for prioritizing combination-therapy hypotheses in triple-negative breast cancer — kinase target scoring (CTS), regimen ranking (MDCOE/HCOS), DepMap/CPTAC validation, agentic literature discovery, and an in-development GNN-based drug-synergy predictor.

JACKY, a friendly tool for human kinase, phosphosites and kinase inhibitors information

⚡ A repository containing research outputs from my computational chemistry Honours project.

Code and data for AurA simulations

Nextflow DSL2 pipeline coupling FoldX in silico mutagenesis and GNINA docking to predict the effect of DYRK1B mutations on AZ191 inhibitor binding

Computational biology pipeline for orphan kinase characterization using OmegaFold structure prediction and mutant analysis

Kinase Similarity Assessment Pipeline For Off-Target Prediction

Unsupervised clustering of human kinases using ESM-2 protein language model embeddings and sequence features

Pan-cancer phosphoproteomics can identify thousands of sites — but without knowing which kinase, which pathway, and which drug, a catalog is not a map.

Reproducible multi-family preprocessing pipeline for dark kinome scaffold transfer learning (181 kinases, ESM-2 pocket embeddings, Morgan scaffold fingerprints, kinase-scaffold binding pairs).