Prof. Gisbert Schneider (ETH), Dr. Hongming Chen (AZ)
Computational analysis of compound libraries and screening.
About the project:
I’m developing novel means of quickly screening through hundreds of millions of chemicals which might work as drugs, to help target certain diseases of interest to our consortium, and to aid wider drug design and development. In particular, I’m working on a class of algorithms intended to accurately describe the complex, 3D-shape of molecules in a fast and reproducible manner, based on the work of Mandelbrot, Grassberger and Procaccia.
In addition, I’m looking at ways of combining this information with modern means for analysing large data-sets, namely artificial neural networks.
Overall, my research institutes are in finding novel, quantitative, computational solu-tions to biochemical problems.
Graduated Queen’s University, Belfast, and then Imperial College London, with a Master’s in pharmacy (MPharm) and a Master’s in bioinformatics and theoretical systems biology (MSc.) After graduating, I worked in Cambridge at the Sanger Institute on the ‘Genomics of Drug Sensitivity in Cancer’ project, and then as a data-analysis system programmer in industry. I’m a keen cook, photographer, and eater of raspberry yoghurts. I can often be found trying to get a raspberry pi to water my garden.
Astra Zeneca (6 months)
List of publications:
Concepts of Artificial Intelligence for Computer-Assisted Drug Discovery. Yang X, Wang Y, Byrne R, Schneider G, Yang S. Concepts of Chem. Rev. 2019, 119, 18, 10520-10594, DOI:10.1021/acs.chemrev.8b00728
In Silico Target Prediction for Small Molecules. Byrne R, Schneider G; Methods.Mol Biol. 2019; 1888:273-309. DOI:10.1007/978-1-4939-8891-4_16
Scaffold-Hopping from Synthetic Drugs by Holistic Molecular Representation.
Grisoni F, Merk D, Byrne R, Schneider G; Scientific Reports volume 8, Article number: 16469 (2018). DOI:10.1038/s41598-018-34677-0
Medu-49. Targeting Frs2 Restricts Brain Tissue Infiltration In Medulloblastoma. Kumar KS, Neve A, Tripolitsioti D, Harder L, Rushing E, Bruns D, Byrne R, Schneider G, Grotzer M, Baumgartner M; Neuro-oncology 19 (Suppl 4), iv48. DOI:10.1093/neuonc/nox083.198
List of posters:
Filling in the gaps: geometric complementarity and its role in ligand-protein interaction prediction. Byrne R, Friedrich L, Chen H, Schneider G, New Frontiers in Structure-based Drug Design, Sept. 23-25, 2019, Florence, Italy
Introducing the CSP Analyzer: a Novel Machine Learning-based Application For Automatic Analysis of Bidimensional NMR Data in Fragment-Based NMR Screen. Fino R, Byrne R, Softley C, Sattler M, Schneider G, Popowicz GM. Gordon Research Conference on Computational Aspects of Biomolecular NMR, Jun 9-14 2019, Les Diablerets, Switzerland
List of presentations:
The Shape of Things to Come? Fractal Dimensionality and its Applications in Deep-Learning-Driven Ligand-Receptor Interaction Prediction
GCC 2018, 14th German Conference on Chemoinformatics, Mainz, Germany
Department of Chemistry and Applied Biosciences
Institute of Pharmaceutical Sciences