Noel M. O'Boyle

发表

Cheminformatics

Egon L. Willighagen, Rajarshi Guha, John P. Overington, 2012, CACM.

Towards a Universal SMILES representation - A standard method to generate canonical SMILES based on the InChI

Noel M. O'Boyle, 2012, Journal of Cheminformatics.

Confab - Systematic generation of diverse low-energy conformers

Anita R. Maguire, Noel M. O'Boyle, Tim Vandermeersch, 2011, J. Cheminformatics.

What compound should I make next? Using Matched Molecular Series for prospective medicinal chemistry

Jonas Boström, Roger A. Sayle, Noel M. O'Boyle, 2014, Journal of Cheminformatics.

Comparing structural fingerprints using a literature-based similarity benchmark

Roger A. Sayle, Noel M. O'Boyle, R. Sayle, 2016, Journal of Cheminformatics.

Testing Assumptions and Hypotheses for Rescoring Success in Protein-Ligand Docking

Jason C. Cole, John W. Liebeschuetz, Noel M. O'Boyle, 2009, J. Chem. Inf. Model..

Review of "Data Analysis with Open Source Tools" by Philipp K Janert

Noel M. O'Boyle, 2011, J. Cheminformatics.

cclib: A library for package‐independent computational chemistry algorithms

Noel M. O'Boyle, Adam L. Tenderholt, Karol M. Langner, 2008, J. Comput. Chem..

MACiE: a database of enzyme reaction mechanisms

Peter Murray-Rust, Janet M. Thornton, Gemma L. Holliday, 2005, Bioinform..

Book Reviews: Chemoinformatics: Concepts, Methods, and Tools for Drug Discovery. By Jürgen Bajorath (Ed.)

Noel M. O'Boyle, 2006 .

Janert PK: Data Analysis with Open Source Tools

Noel M. O'Boyle, 2011 .

Efficient chemical-disease identification and relationship extraction using Wikipedia to improve recall

Daniel M. Lowe, Roger A. Sayle, Noel M. O'Boyle, 2016, Database J. Biol. Databases Curation.

MACiE (Mechanism, Annotation and Classification in Enzymes): novel tools for searching catalytic mechanisms

Peter Murray-Rust, Janet M. Thornton, Gemma L. Holliday, 2006, Nucleic Acids Res..

Userscripts for the Life Sciences

Egon L. Willighagen, Rajarshi Guha, Christoph Steinbeck, 2007, BMC Bioinformatics.

PYCHEM: a multivariate analysis package for python

Royston Goodacre, David Broadhurst, Noel M. O'Boyle, 2006, Bioinform..

Confab – generation of diverse low energy conformers

Noel M. O'Boyle, Tim Vandermeersch, Geoffrey R. Hutchison, 2011, J. Cheminformatics.

Using Buriedness To Improve Discrimination between Actives and Inactives in Docking

Robin Taylor, Noel M. O'Boyle, Suzanne Clare Brewerton, 2008, J. Chem. Inf. Model..

The Blue Obelisk Community

Peter Murray-Rust, Noel M. O'Boyle, 2011 .

Random Forest Models To Predict Aqueous Solubility

Robert C. Glen, John B. O. Mitchell, Noel M. O'Boyle, 2007, J. Chem. Inf. Model..

Open Data, Open Source and Open Standards in chemistry: The Blue Obelisk five years on

Igor V. Filippov, Egon L. Willighagen, Ola Spjuth, 2011, J. Cheminformatics.

De novo design of molecular wires with optimal properties for solar energy conversion

Noel M. O'Boyle, Geoffrey R. Hutchison, Casey M. Campbell, 2011, Journal of Cheminformatics.

Open Babel: An open chemical toolbox

Chris Morley, Noel M. O'Boyle, Craig A. James, 2011, J. Cheminformatics.

LeadMine : Disease identification and concept mapping using Wikipedia

Daniel M. Lowe, Noel M. O'Boyle, R. Sayle, 2015 .

Simultaneous feature selection and parameter optimisation using an artificial ant colony: case study of melting point prediction

John B. O. Mitchell, Noel M. O'Boyle, F. Nigsch, 2008, Chemistry Central journal.

Computational Design and Selection of Optimal Organic Photovoltaic Materials

Noel M. O'Boyle, C. Campbell, G. Hutchison, 2011 .

Using reaction mechanism to measure enzyme similarity.

Gemma L. Holliday, John B. O. Mitchell, Noel M. O'Boyle, 2007, Journal of molecular biology.

DeepSMILES: An Adaptation of SMILES for Use in Machine-Learning of Chemical Structures

Noel M. O'Boyle, Noel O'Boyle, Andrew Dalke, 2018 .

Probing inter-ligand excited state interaction in homo and heteroleptic ruthenium(II) polypyridyl complexes using selective deuteriation

Wesley R. Browne, Noel M. O'Boyle, Johannes G. Vos, 2007 .

Augmented Hill-Climb increases reinforcement learning efficiency for language-based de novo molecule generation

Noel M. O'Boyle, A. Bender, C. Graaf, 2022, Journal of Cheminformatics.

Comparison of structure- and ligand-based scoring functions for deep generative models: a GPCR case study

Andreas Bender, Chris de Graaf, Noel M. O'Boyle, 2021, Journal of Cheminformatics.

DeepSMILES: An Adaptation of SMILES for Use in Machine-Learning of Chemical Structures

Noel M. O'Boyle, A. Dalke, 2018 .

Re-evaluating sample efficiency in de novo molecule generation

Noel M. O'Boyle, A. Bender, C. Graaf, 2022, ArXiv.

Elucidating excited state electronic structure and intercomponent interactions in multicomponent and supramolecular systems.

Noel M. O'Boyle, J. McGarvey, W. Browne, 2005, Chemical Society reviews.

Assessment of intercomponent interaction in phenylene bridged dinuclear ruthenium(II) and osmium(II) polypyridyl complexes.

Noel M. O'Boyle, J. McGarvey, O. Walter, 2004, Dalton transactions.

Synthesis and characterisation of ruthenium complexes containing a pendent catechol ring.

Noel M. O'Boyle, H. Görls, J. Vos, 2004, Dalton transactions.

Pybel: a Python wrapper for the OpenBabel cheminformatics toolkit

Chris Morley, Noel M. O'Boyle, Geoffrey R Hutchison, 2008, Chemistry Central journal.

Ground- and excited-state electronic structure of an emissive pyrazine-bridged ruthenium(II) dinuclear complex.

Noel M. O'Boyle, J. McGarvey, L. De Cola, 2005, Journal of the American Chemical Society.

Comparison of structure- and ligand-based scoring functions for deep generative models: a GPCR case study

Andreas Bender, Chris de Graaf, Noel M. O'Boyle, 2021, Journal of Cheminformatics.

Utilizing Sulfoxide...Iodine Halogen Bonding for Cocrystallization

S. P. Stokes, Noel M. O'Boyle, D. M. Kelly, 2012 .

Curcumin-induced degradation of PKC delta is associated with enhanced dentate NCAM PSA expression and spatial learning in adult and aged Wistar rats.

Noel M. O'Boyle, K. J. Murphy, C. Regan, 2009, Biochemical pharmacology.

Ground vs. excited state interaction in ruthenium-thienyl dyads: implications for through bond interactions in multicomponent systems

Noel M. O'Boyle, J. McGarvey, W. Browne, 2005 .

Using Matched Molecular Series as a Predictive Tool To Optimize Biological Activity

Jonas Boström, Roger A. Sayle, Noel M. O'Boyle, 2014, Journal of medicinal chemistry.

Cinfony – combining Open Source cheminformatics toolkits behind a common interface

Noel M. O'Boyle, Geoffrey R Hutchison, Noel M O'Boyle, 2008, Chemistry Central journal.

Utilizing Sulfoxide...Iodine Halogen Bonding for Cocrystallization

S. P. Stokes, Noel M. O'Boyle, D. M. Kelly, 2012 .