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

por O'Boyle, Noel M
Publicado 2011

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

por O’Boyle, Noel M
Publicado 2012

Cinfony – combining Open Source cheminformatics toolkits behind a common interface

por O'Boyle, Noel M, Hutchison, Geoffrey R
Publicado 2008

Comparing structural fingerprints using a literature-based similarity benchmark

por O’Boyle, Noel M., Sayle, Roger A.
Publicado 2016

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

por O’Boyle, Noel M, Sayle, Roger, Boström, Jonas
Publicado 2014

Pybel: a Python wrapper for the OpenBabel cheminformatics toolkit

por O'Boyle, Noel M, Morley, Chris, Hutchison, Geoffrey R
Publicado 2008

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

por O’Boyle, Noel M, Campbell, Casey M, Hutchison, Geoffrey R
Publicado 2011

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

por Lowe, Daniel M., O’Boyle, Noel M., Sayle, Roger A.
Publicado 2016

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

por O'Boyle, Noel M, Palmer, David S, Nigsch, Florian, Mitchell, John BO
Publicado 2008

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

por O’Boyle, Noel M., Boström, Jonas, Sayle, Roger A., Gill, Adrian
Publicado 2014

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

por Thomas, Morgan, O’Boyle, Noel M., Bender, Andreas, de Graaf, Chris
Publicado 2022

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

por Thomas, Morgan, Smith, Robert T., O’Boyle, Noel M., de Graaf, Chris, Bender, Andreas
Publicado 2021

Identification of anti-schistosomal, anthelmintic and anti-parasitic compounds curated and text-mined from the scientific literature

por Coghlan, Avril, Padalino, Gilda, O'Boyle, Noel M., Hoffmann, Karl F., Berriman, Matthew
Publicado 2022

Confab - Systematic generation of diverse low-energy conformers

por O'Boyle, Noel M, Vandermeersch, Tim, Flynn, Christopher J, Maguire, Anita R, Hutchison, Geoffrey R
Publicado 2011

Open Babel: An open chemical toolbox

por O'Boyle, Noel M, Banck, Michael, James, Craig A, Morley, Chris, Vandermeersch, Tim, Hutchison, Geoffrey R
Publicado 2011

Userscripts for the Life Sciences

por Willighagen, Egon L, O'Boyle, Noel M, Gopalakrishnan, Harini, Jiao, Dazhi, Guha, Rajarshi, Steinbeck, Christoph, Wild, David J
Publicado 2007

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

por Holliday, Gemma L., Almonacid, Daniel E., Bartlett, Gail J., O'Boyle, Noel M., Torrance, James W., Murray-Rust, Peter, Mitchell, John B. O., Thornton, Janet M.
Publicado 2007

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

por O'Boyle, Noel M, Guha, Rajarshi, Willighagen, Egon L, Adams, Samuel E, Alvarsson, Jonathan, Bradley, Jean-Claude, Filippov, Igor V, Hanson, Robert M, Hanwell, Marcus D, Hutchison, Geoffrey R, James, Craig A, Jeliazkova, Nina, Lang, Andrew SID, Langner, Karol M, Lonie, David C, Lowe, Daniel M, Pansanel, Jérôme, Pavlov, Dmitry, Spjuth, Ola, Steinbeck, Christoph, Tenderholt, Adam L, Theisen, Kevin J, Murray-Rust, Peter
Publicado 2011