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.

Map mouse phosphosites to human and infer kinase activity with the human Ser/Thr kinome atlas

Ligand-based hit finding for PIM1 kinase: ChEMBL bioactivity cleaning, PubChem similarity search, novelty and drug-likeness filtering with RDKit

Code and data for AurA simulations

Kinase Similarity Assessment Pipeline For Off-Target Prediction

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.

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

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

Dynamic hybrid machine learning model for high-throughput drug-kinase target assignment

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).

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