Towards a partial order graph for interactive pharmacophore exploration: extraction of pharmacophores activity delta

JOURNAL ARTICLE published 29 November 2023 in Journal of Cheminformatics

Research funded by Agence Nationale de la Recherche (ANR-20-CE-23-0023,ANR-20-CE-23-0023,ANR-20-CE-23-0023,ANR-20-CE-23-0023,ANR-20-CE-23-0023,ANR-20-CE-23-0023,ANR-20-CE-23-0023,ANR-20-CE-23-0023,ANR-20-CE-23-0023)

Authors: Etienne Lehembre | Johanna Giovannini | Damien Geslin | Alban Lepailleur | Jean-Luc Lamotte | David Auber | Abdelkader Ouali | Bruno Cremilleux | Albrecht Zimmermann | Bertrand Cuissart | Ronan Bureau

Accuracy evaluation and addition of improved dihedral parameters for the MMFF94s

JOURNAL ARTICLE published December 2019 in Journal of Cheminformatics

Authors: Joel Wahl | Joel Freyss | Modest von Korff | Thomas Sander

STOUT: SMILES to IUPAC names using neural machine translation

JOURNAL ARTICLE published December 2021 in Journal of Cheminformatics

Authors: Kohulan Rajan | Achim Zielesny | Christoph Steinbeck

Unexpected similarity between HIV-1 reverse transcriptase and tumor necrosis factor binding sites revealed by computer vision

JOURNAL ARTICLE published December 2021 in Journal of Cheminformatics

Authors: Merveille Eguida | Didier Rognan

Dimensionally reduced machine learning model for predicting single component octanol–water partition coefficients

JOURNAL ARTICLE published 19 January 2023 in Journal of Cheminformatics

Research funded by National Science Foundation (1815866) | Advanced Manufacturing Office (DE‐EE0009507)

Authors: David H. Kenney | Randy C. Paffenroth | Michael T. Timko | Andrew R. Teixeira

Standards-based metadata procedures for retrieving data for display or mining utilizing persistent (data-DOI) identifiers

JOURNAL ARTICLE published December 2015 in Journal of Cheminformatics

Authors: Matthew J Harvey | Nicholas J Mason | Andrew McLean | Henry S Rzepa

The past, present and future of Scientific discourse

JOURNAL ARTICLE published December 2011 in Journal of Cheminformatics

Authors: Henry S Rzepa

A metadata-driven approach to data repository design

JOURNAL ARTICLE published December 2017 in Journal of Cheminformatics

Authors: Matthew J. Harvey | Andrew McLean | Henry S. Rzepa

TCMSID: a simplified integrated database for drug discovery from traditional chinese medicine

JOURNAL ARTICLE published 31 December 2022 in Journal of Cheminformatics

Research funded by HKBU Strategic Development Fund project (SDF19 0402 P02) | National Key Research and Development Program of China (2021YFF1201400) | National Natural Science Foundation of China (22173118) | Hunan Provincial Science Fund for Distinguished Young Scholars (2021JJ10068) | the science and technology innovation Program of Hunan Province (2021RC4011) | Changsha Municipal Natural Science Foundation (kq2014144) | Changsha Science and Technology Bureau project (kq2001034)

Authors: Liu-Xia Zhang | Jie Dong | Hui Wei | Shao-Hua Shi | Ai-Ping Lu | Gui-Ming Deng | Dong-Sheng Cao

Exploring the ability of machine learning-based virtual screening models to identify the functional groups responsible for binding

JOURNAL ARTICLE published 19 September 2023 in Journal of Cheminformatics

Research funded by Engineering and Physical Sciences Research Council (EP/L016044/1) | Biotechnology and Biological Sciences Research Council (BB/S507611/1)

Authors: Thomas E. Hadfield | Jack Scantlebury | Charlotte M. Deane

Molecule Set Comparator (MSC): a CDK-based open rich‐client tool for molecule set similarity evaluations

JOURNAL ARTICLE published December 2021 in Journal of Cheminformatics

Authors: Kohulan Rajan | Jan-Mathis Hein | Christoph Steinbeck | Achim Zielesny

Cobdock: an accurate and practical machine learning-based consensus blind docking method

JOURNAL ARTICLE published 11 January 2024 in Journal of Cheminformatics

Research funded by Turkish Government PhD sponsorship (64243970/150.02/10836324)

Authors: Sadettin Y. Ugurlu | David McDonald | Huangshu Lei | Alan M. Jones | Shu Li | Henry Y. Tong | Mark S. Butler | Shan He

Kernel density estimation of CSD distributions - an application to knowledge based molecular optimisation

JOURNAL ARTICLE published March 2014 in Journal of Cheminformatics

Authors: Patrick McCabe | Oliver Korb | Jason Cole | Robin Taylor

Mechanistic DFT studies – helicate-type complexes with different alcylic spacers

JOURNAL ARTICLE published December 2012 in Journal of Cheminformatics

Authors: Verena Gossen | Gerhard Raabe | Markus Albrecht

Computer-aided studies of molecular structure-comparison of measured and computed ECD spectra

JOURNAL ARTICLE published December 2012 in Journal of Cheminformatics

Authors: Richard Moha | Verena Gossen

Interaction studies of Alzheimer's Cathepsin B protein with inhibitors in presence and absence of water

JOURNAL ARTICLE published March 2014 in Journal of Cheminformatics

Authors: Nitin Chitranshi | Pushpendra K Tripathi | Prahlad K Seth

Computer-guided discovery of epigenetics drugs: molecular modeling and identification of inhibitors of DNMT1

JOURNAL ARTICLE published December 2012 in Journal of Cheminformatics

Authors: Jakyung Yoo | José L Medina-Franco

CWM global search - an internet search engine for the chemist

JOURNAL ARTICLE published May 2010 in Journal of Cheminformatics

Authors: Alexander Kos | H-J Himmler

Revisiting the dataflow principle for chemical information processing

JOURNAL ARTICLE published December 2012 in Journal of Cheminformatics

Authors: Wolf D Ihlenfeldt

Where are the boundaries? Automated pocket detection for druggability studies

JOURNAL ARTICLE published May 2010 in Journal of Cheminformatics

Authors: Andrea Volkamer | T Grombacher | Matthias Rarey