kinase

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

⚡ 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.

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

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

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

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