Noel M. O'Boyle

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Geoffrey HutchisonProfessor of Chemistry, University of PittsburghVerified email at pitt.edu
Roger SayleCEO, NextMove Software LimitedVerified email at nextmovesoftware.com
Karol M. LangnerGoogle DeepMindVerified email at google.com
John MitchellReader in Chemistry, University of St AndrewsVerified email at st-andrews.ac.uk
Andreas BenderUniversity of Cambridge; Pangea Bio; Universitatea Babeș-Bolyai; UMF ClujVerified email at cam.ac.uk
W.R. BrowneProfessor of Molecular Inorganic chemistry, Stratingh Institute for Chemistry, University of GroningenVerified email at rug.nl
Gemma L. HollidayAstraZenecaVerified email at astrazeneca.com
Egon WillighagenTGX, NUTRIM, Maastricht University/NL, ORCID:0000-0001-7542-0286, https://social.edu.nl/@egonwVerified email at maastrichtuniversity.nl
David S PalmerUniversity of Strathclyde || Dxcover LtdVerified email at strath.ac.uk
Janet M ThorntonSenior Scientist, European Molecular Biology Laboratory - European Institute of Bioinformatics (EMBLVerified email at ebi.ac.uk
Morgan ThomasPostdoc, Universitat Pompeu FabraVerified email at upf.edu
Daniel E. AlmonacidCSO, Digbi HealthVerified email at digbihealth.com
Anita MaguireProfessor of Pharmaceutical Chemistry; Director, ABCRFVerified email at ucc.ie
Daniel LoweMinesoftVerified email at minesoft.com
Rajarshi GuhaVertex PharmaceuticalsVerified email at vrtx.com
Christoph SteinbeckFriedrich-Schiller-University JenaVerified email at uni-jena.de
Jonas BoströmTreeline Biosciences,USVerified email at treeline.bio
Adrian Liam GillVerified email at astrazeneca.com
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

Noel M. O'Boyle

Computational Chemist, Nxera Pharma, 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, 1-14, 2011	9436	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	5432	2008
Pybel: a Python wrapper for the OpenBabel cheminformatics toolkit NM O'Boyle, C Morley, GR Hutchison Chemistry Central Journal 2, 1-7, 2008	455	2008
Comparative genomics of the major parasitic worms Nature genetics 51 (1), 163-174, 2019	408	2019
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	405	2019
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	400	2007
Towards a Universal SMILES representation-A standard method to generate canonical SMILES based on the InChI NM O’Boyle Journal of cheminformatics 4, 1-14, 2012	334	2012
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	284	2011
Comparing structural fingerprints using a literature-based similarity benchmark NM O’Boyle, RA Sayle Journal of cheminformatics 8, 1-14, 2016	216	2016
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	202	2011
DeepSMILES: An Adaptation of SMILES for Use in Machine-Learning of Chemical Structures N O'Boyle, A Dalke	188	2018
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	179	2005
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, 1-15, 2011	100	2011
PYCHEM: a multivariate analysis package for python RM Jarvis, D Broadhurst, H Johnson, NM O'Boyle, R Goodacre Bioinformatics 22 (20), 2565-2566, 2006	89	2006
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	85	2007
Tenderholt AL Langner KM J NM O'boyle Comput. Chem 29 (839), 10.1002, 2008	76	2008
GaussSum 1.0 NM O’Boyle, JG Vos Dublin City University, 2005	71	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	69	2014
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	68	2009
Cinfony–combining Open Source cheminformatics toolkits behind a common interface NM O'Boyle, GR Hutchison Chemistry Central Journal 2, 1-10, 2008	65	2008

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