Noel M. O’Boyle
European Bioinformatics Institute(GB)
Publications by Year
Research Areas
Computational Drug Discovery Methods, Machine Learning in Materials Science, Crystallization and Solubility Studies, X-ray Diffraction in Crystallography, Protein Structure and Dynamics
Most-Cited Works
- → Open Babel: An open chemical toolbox(2011)10,666 cited
- → cclib: A library for package‐independent computational chemistry algorithms(2007)6,004 cited
- → Updates to the Symbol Nomenclature for Glycans guidelines(2019)461 cited
- → Pybel: a Python wrapper for the OpenBabel cheminformatics toolkit(2008)445 cited
- → Random Forest Models To Predict Aqueous Solubility(2006)369 cited
- → Towards a Universal SMILES representation - A standard method to generate canonical SMILES based on the InChI(2012)353 cited
- → Confab - Systematic generation of diverse low-energy conformers(2011)318 cited
- → Comparing structural fingerprints using a literature-based similarity benchmark(2016)271 cited
- → DeepSMILES: An Adaptation of SMILES for Use in Machine-Learning of Chemical Structures(2018)212 cited
- → Computational Design and Selection of Optimal Organic Photovoltaic Materials(2011)186 cited