List of works - Noel O'Boyle

A density functional theory study of the electronic properties of Os(II) and Os(III) complexes immobilized on Au(111).

scientific article published in January 2007

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

scientific article published on 3 November 2004

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

scientific article published on 3 October 2022

Cheminformatics ⬇️

scientific article

Cinfony – combining Open Source cheminformatics toolkits behind a common interface

scientific article

Comparing structural fingerprints using a literature-based similarity benchmark

scientific article (publication date: 2016)

Confab - Systematic generation of diverse low-energy conformers

scientific article (publication date: 16 March 2011)

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

scientific article

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

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

scientific article

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

scientific article

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

scientific article published in February 2005

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

scientific article (publication date: 3 January 2007)

MACiE: a database of enzyme reaction mechanisms

scientific article (publication date: December 2005)

Open Babel: An open chemical toolbox

scientific article

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

scientific article published in 2011

PYCHEM: a multivariate analysis package for python

scientific article

Pybel: a Python wrapper for the OpenBabel cheminformatics toolkit

scientific article

Random forest models to predict aqueous solubility.

scientific article published in January 2007

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

scientific article

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

scientific article published on 29 October 2008

Synthesis and characterisation of ruthenium complexes containing a pendent catechol ring

scientific article published on 20 January 2004

Testing assumptions and hypotheses for rescoring success in protein-ligand docking

scientific article published in August 2009

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

scientific article (publication date: 18 September 2012)

Userscripts for the life sciences

scientific article

Using buriedness to improve discrimination between actives and inactives in docking

scientific article published on 6 June 2008

Using matched molecular series as a predictive tool to optimize biological activity

scientific article

Using reaction mechanism to measure enzyme similarity.

scientific article published on 2 March 2007

cclib: A library for package-independent computational chemistry algorithms

scientific article

List of works by Noel O'Boyle

A density functional theory study of the electronic properties of Os(II) and Os(III) complexes immobilized on Au(111).

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

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

Cheminformatics ⬇️

Cinfony – combining Open Source cheminformatics toolkits behind a common interface

Comparing structural fingerprints using a literature-based similarity benchmark

Confab - Systematic generation of diverse low-energy conformers

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

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

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

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

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

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

MACiE: a database of enzyme reaction mechanisms

Open Babel: An open chemical toolbox

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

PYCHEM: a multivariate analysis package for python

Pybel: a Python wrapper for the OpenBabel cheminformatics toolkit

Random forest models to predict aqueous solubility.

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

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

Synthesis and characterisation of ruthenium complexes containing a pendent catechol ring

Testing assumptions and hypotheses for rescoring success in protein-ligand docking

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

Userscripts for the life sciences

Using buriedness to improve discrimination between actives and inactives in docking

Using matched molecular series as a predictive tool to optimize biological activity

Using reaction mechanism to measure enzyme similarity.

cclib: A library for package-independent computational chemistry algorithms