Gerard J.P. van Westen

The Leiden Academic Centre for Drug Research (LACDR) at Leiden University is offering a PhD position within the Marie Skłodowska-Curie Doctoral Network ANA-KIN . The project sits at the interface of AI, cheminformatics, and kinase drug discovery, with a focus on moving beyond traditional ATP-site targeting in order to support the discovery of more selective and resistance-aware kinase ligands. As Doctoral Candidate 10 , you will work on deep-learning methods that combine text-mined information, cheminformatic descriptors, and biophysical data to predict interface binding, allosteric signatures, and resistance liabilities. A key objective is to develop models that learn across peptide and small-molecule modalities and to translate those outputs into decision-support tools for consortium-wide hit triage and analogue selection. The project also aims to produce hybrid peptidomimetic design hypotheses and validated AI workflows for non-ATP interface ligands. The position is embedded in a large international network spanning academic and industrial partners across Europe and the USA. You will work within the Computational Drug Discovery research environment headed by Gerard van Westen , which focuses on computational methods for drug discovery, including kinase and GPCR research, selectivity and polypharmacology modeling, allosteric modulation, and drug resistance modeling. The role includes close collaboration with experimental and computational researchers in ANA-KIN, including reciprocal work with a partner doctoral candidate on structure-based and machine-learning pipelines. You will also complete two secondments abroad: one at VIB to extract structural classes and conformational features from cryo-EM data, and one at Skylight Therapeutics to test model predictions using SHG-based conformational profiling. The project emphasizes open science, FAIR data practices, prospective validation, and interdisciplinary training across scientific and transferable skills. The wider research setting is the Faculty of Science , located in the Bio Science Park in Leiden, where research spans artificial intelligence, chemistry, bio-pharmaceutical sciences, biology, and environmental sciences. The position is part of a networked doctoral training environment with supervision across institutions and sectors.