Noel M. O'Boyle

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Geoffrey HutchisonAssociate Professor of Chemistry, University of PittsburghVerified email at pitt.edu
Roger SayleCEO, NextMove Software LimitedVerified email at nextmovesoftware.com
Karol M. LangnerGoogle Inc.Verified email at google.com
John MitchellReader in Translational Biology, University of St AndrewsVerified email at st-andrews.ac.uk
W.R. BrowneProfessor of Molecular Inorganic chemistry, Stratingh Institute for Chemistry, University of GroningenVerified email at rug.nl
Gemma L. HollidayMedicines Discovery CatapultVerified email at md.catapult.org.uk
Egon WillighagenAssistant Professor at BiGCaT, NUTRIM, Maastricht University The Netherlands, ORCID:0000-0001-7542Verified email at maastrichtuniversity.nl
Janet M ThorntonSenior Scientist, European Molecular Biology Laboratory - European Institute of Bioinformatics (EMBL-EBI)Verified email at ebi.ac.uk
Daniel E. AlmonacidHead of Data Science and Product Development, Biome MakersVerified email at biomemakers.com
David S PalmerUniversity of Strathclyde || ClinspecDxVerified email at strath.ac.uk
Jonas BoströmMedicinal Chemistry, AstraZeneca, SwedenVerified email at astrazeneca.com
Adrian Liam GillVerified email at astrazeneca.com
Daniel LoweMinesoftVerified email at minesoft.com
Anita MaguireVice President for Research & Innovation; Professor of Pharmaceutical Chemistry; Director, ABCRFVerified email at ucc.ie
Rajarshi GuhaVertex PharmaceuticalsVerified email at vrtx.com
Christoph SteinbeckFriedrich-Schiller-University JenaVerified email at uni-jena.de
Gail J. BartlettUniversity of BristolVerified email at bristol.ac.uk
robert c. glenCambridge University and Imperial College LondonVerified email at cam.ac.uk
Andrew SID LangSenior Professor of Mathematics, Oral Roberts UniversityVerified email at oru.edu
Ola SpjuthProfessor at Department of Pharmaceutical Biosciences, Uppsala UniversityVerified email at farmbio.uu.se

Noel M. O'Boyle

Computational Chemist, Sosei Heptares, Cambridge, UK

Verified email at soseiheptares.com

Computational Chemistry Cheminformatics


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Open Babel: An open chemical toolbox NM O'Boyle, M Banck, CA James, C Morley, T Vandermeersch, ... Journal of cheminformatics 3 (1), 1-14, 2011	3935	2011
Cclib: a library for package‐independent computational chemistry algorithms NM O'boyle, AL Tenderholt, KM Langner Journal of computational chemistry 29 (5), 839-845, 2008	3253	2008
Pybel: a Python wrapper for the OpenBabel cheminformatics toolkit NM O'Boyle, C Morley, GR Hutchison Chemistry Central Journal 2 (1), 1-7, 2008	296	2008
Random Forest Models To Predict Aqueous Solubility DS Palmer, NM O'Boyle, RC Glen, JBO Mitchell Journal of Chemical Information and Modeling 47 (1), 150-158, 2007	239	2007
Confab - Systematic generation of diverse low-energy conformers NM O'Boyle, T Vandermeersch, CJ Flynn, AR Maguire, GR Hutchison Journal of Cheminformatics 3, 8, 2011	152*	2011
Computational Design and Selection of Optimal Organic Photovoltaic Materials NM O’Boyle, CM Campbell, GR Hutchison Journal of Physical Chemistry C 115, 16200-16210, 2011	150	2011
Elucidating excited state electronic structure and intercomponent interactions in multicomponent and supramolecular systems WR Browne, NM O'Boyle, JJ McGarvey, JG Vos Chemical Society Reviews 34 (8), 641-663, 2005	150	2005
Comparative genomics of the major parasitic worms International Helminth Genomes Consortium Nature genetics 51 (1), 163, 2019	123	2019
Towards a Universal SMILES representation-A standard method to generate canonical SMILES based on the InChI NM O’Boyle Journal of cheminformatics 4 (1), 1-14, 2012	111	2012
MACiE (Mechanism, Annotation and Classification in Enzymes): novel tools for searching catalytic mechanisms GL Holliday, DE Almonacid, GJ Bartlett, NM O'Boyle, JW Torrance, ... Nucleic Acids Research 35 (suppl_1), D515-D520, 2007	79	2007
GaussSum 1.0 NM O’Boyle, JG Vos Dublin City University, 2005	79*	2005
Comparing structural fingerprints using a literature-based similarity benchmark NM O’Boyle, RA Sayle Journal of cheminformatics 8 (1), 1-14, 2016	76	2016
PYCHEM: a multivariate analysis package for python RM Jarvis, D Broadhurst, H Johnson, NM O'Boyle, R Goodacre Bioinformatics 22 (20), 2565-2566, 2006	73	2006
Open data, open source and open standards in chemistry: the Blue Obelisk five years on NM O'Boyle, R Guha, EL Willighagen, SE Adams, J Alvarsson, JC Bradley, ... Journal of cheminformatics 3 (1), 1-15, 2011	72	2011
Updates to the symbol nomenclature for glycans guidelines S Neelamegham, K Aoki-Kinoshita, E Bolton, M Frank, F Lisacek, ... Glycobiology 29 (9), 620-624, 2019	65	2019
Curcumin-induced degradation of PKCδ is associated with enhanced dentate NCAM PSA expression and spatial learning in adult and aged Wistar rats L Conboy, AG Foley, NM O’Boyle, M Lawlor, HC Gallagher, KJ Murphy, ... Biochemical Pharmacology 77 (7), 1254-1265, 2009	52	2009
MACiE: a database of enzyme reaction mechanisms GL Holliday, GJ Bartlett, DE Almonacid, NM O'Boyle, P Murray-Rust, ... Bioinformatics 21 (23), 4315-4316, 2005	50	2005
Using matched molecular series as a predictive tool to optimize biological activity NM O’Boyle, J Boström, RA Sayle, A Gill Journal of medicinal chemistry 57 (6), 2704-2713, 2014	46	2014
Cinfony–combining Open Source cheminformatics toolkits behind a common interface NM O'Boyle, GR Hutchison Chemistry Central Journal 2 (1), 1-10, 2008	46	2008
Using reaction mechanism to measure enzyme similarity NM O'Boyle, GL Holliday, DE Almonacid, JBO Mitchell J. Mol. Biol 368, 1484-1499, 2007	44	2007

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