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Open Babel: An open chemical toolbox

Journal of cheminformatics, 2011-10, Vol.3 (1), p.33-33, Article 33

2011

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cclib: A library for package-independent computational chemistry algorithms

Journal of computational chemistry, 2008-04, Vol.29 (5), p.839-845

2008

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Editorial overview: Artificial intelligence (AI) methodology in structural biology

Current opinion in structural biology, 2023-10, Vol.82, p.102676, Article 102676

2023

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Confab - Systematic generation of diverse low-energy conformers

Journal of cheminformatics, 2011-03, Vol.3 (1), p.8-8, Article 8

2011

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

Journal of medicinal chemistry, 2014-03, Vol.57 (6), p.2704-2713

2014

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Comparative genomics of the major parasitic worms

Nature genetics, 2019-01, Vol.51 (1), p.163-174

International Helminth Genomes Consortium

2019

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

Journal of cheminformatics, 2012-09, Vol.4 (1), p.22-22, Article 22

O’Boyle, Noel M

2012

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Random Forest Models To Predict Aqueous Solubility

Journal of chemical information and modeling, 2007-01, Vol.47 (1), p.150-158

2007

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

Database : the journal of biological databases and curation, 2016, Vol.2016, p.baw039

2016

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Comparing structural fingerprints using a literature-based similarity benchmark

Journal of cheminformatics, 2016-07, Vol.8 (1), p.36-36, Article 36

2016

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Computational Design and Selection of Optimal Organic Photovoltaic Materials

Journal of physical chemistry. C, 2011-08, Vol.115 (32), p.16200-16210

2011

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

Wellcome open research, 2022-01, Vol.7, p.193-193

2022

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

Biochemical pharmacology, 2009-04, Vol.77 (7), p.1254-1265

2009

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

Chemical Society reviews, 2005-08, Vol.34 (8), p.641-663

2005

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

Journal of cheminformatics, 2021-05, Vol.13 (1), p.39-20, Article 39

2021

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Utilizing Sulfoxide···Iodine Halogen Bonding for Cocrystallization

Crystal growth & design, 2012-06, Vol.12 (6), p.2969-2977

2012

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

Journal of cheminformatics, 2022-10, Vol.14 (1), p.68-22, Article 68

2022

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

Journal of cheminformatics, 2011-10, Vol.3 (1), p.37-37, Article 37

2011

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PYCHEM: a multivariate analysis package for python

Bioinformatics, 2006-10, Vol.22 (20), p.2565-2566

2006

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MolScore: a scoring, evaluation and benchmarking framework for generative models in de novo drug design

Journal of cheminformatics, 2024-05, Vol.16 (1), p.64-20, Article 64

2024

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Updates to the Symbol Nomenclature for Glycans guidelines

Glycobiology (Oxford), 2019-08, Vol.29 (9), p.620-624

2019

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Using Reaction Mechanism to Measure Enzyme Similarity

Journal of molecular biology, 2007-05, Vol.368 (5), p.1484-1499

2007

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Pybel: a Python wrapper for the OpenBabel cheminformatics toolkit

Chemistry Central journal, 2008-03, Vol.2 (1), Article 5

2008

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Userscripts for the life sciences

BMC bioinformatics, 2007-12, Vol.8 (1), p.487-487, Article 487

2007

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MACiE: a database of enzyme reaction mechanisms

Bioinformatics, 2005-12, Vol.21 (23), p.4315-4316

2005

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Open Babel: An open chemical toolbox

cclib: A library for package-independent computational chemistry algorithms

Editorial overview: Artificial intelligence (AI) methodology in structural biology

Confab - Systematic generation of diverse low-energy conformers

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

Comparative genomics of the major parasitic worms

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

Random Forest Models To Predict Aqueous Solubility

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

Comparing structural fingerprints using a literature-based similarity benchmark

Computational Design and Selection of Optimal Organic Photovoltaic Materials

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

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

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

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

Utilizing Sulfoxide···Iodine Halogen Bonding for Cocrystallization

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

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

PYCHEM: a multivariate analysis package for python

MolScore: a scoring, evaluation and benchmarking framework for generative models in de novo drug design

Updates to the Symbol Nomenclature for Glycans guidelines

Using Reaction Mechanism to Measure Enzyme Similarity

Pybel: a Python wrapper for the OpenBabel cheminformatics toolkit

Userscripts for the life sciences

MACiE: a database of enzyme reaction mechanisms

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