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CheS-Mapper - Chemical Space Mapping and Visualization in 3D

JOURNAL ARTICLE published December 2012 in Journal of Cheminformatics

Authors: Martin Gütlein | Andreas Karwath | Stefan Kramer

https://doi.org/10.1186/1758-2946-4-7 Actions

COMA: efficient structure-constrained molecular generation using contractive and margin losses

JOURNAL ARTICLE published 19 January 2023 in Journal of Cheminformatics

Research funded by National Research Foundation of Korea (NRF-2019R1A2C3005212)

Authors: Jonghwan Choi | Sangmin Seo | Sanghyun Park

https://doi.org/10.1186/s13321-023-00679-y Actions

Double-head transformer neural network for molecular property prediction

JOURNAL ARTICLE published 23 February 2023 in Journal of Cheminformatics

Research funded by Natural Science Foundation of Shanghai (19ZR1435900)

Authors: Yuanbing Song | Jinghua Chen | Wenju Wang | Gang Chen | Zhichong Ma

https://doi.org/10.1186/s13321-023-00700-4 Actions

An activity canyon characterization of the pharmacological topography

JOURNAL ARTICLE published December 2016 in Journal of Cheminformatics

Authors: Varsha S. Kulkarni | David J. Wild

https://doi.org/10.1186/s13321-016-0153-3 Actions

Accelerating turbo similarity searching in chemoinformatics on multicore and GPU platforms

JOURNAL ARTICLE published March 2014 in Journal of Cheminformatics

Authors: Marwah Haitham Al Laila | Nurul Malim | Nur’Aini Abdul Rashid

https://doi.org/10.1186/1758-2946-6-s1-p38 Actions

Novel applications of Machine Learning in cheminformatics

JOURNAL ARTICLE published December 2018 in Journal of Cheminformatics

Authors: Ola Spjuth

https://doi.org/10.1186/s13321-018-0301-z Actions

Robustness under parameter and problem domain alterations of Bayesian optimization methods for chemical reactions

JOURNAL ARTICLE published 1 September 2022 in Journal of Cheminformatics

Research funded by Engineering and Physical Sciences Research Council (EP/S000356/1,EP/S000356/1,EP/S000356/1,EP/S000356/1,EP/S000356/1)

Authors: Rubaiyat Mohammad Khondaker | Stephen Gow | Samantha Kanza | Jeremy G Frey | Mahesan Niranjan

https://doi.org/10.1186/s13321-022-00641-4 Actions

Balancing selectivity vs stability using molecular dynamics and umbrella sampling

JOURNAL ARTICLE published March 2014 in Journal of Cheminformatics

Authors: Jeremie Mortier | Elisabeth K Nyakatura | Markus Miettinen | Carsten Baldauf | Gerhard Wolber | Beate Koksch

https://doi.org/10.1186/1758-2946-6-s1-o22 Actions

Correction to: A new topological descriptor for water network structure

JOURNAL ARTICLE published December 2019 in Journal of Cheminformatics

Authors: Lee Steinberg | John Russo | Jeremy Frey

https://doi.org/10.1186/s13321-019-0377-0 Actions

Phototoxicity – from molecular descriptors to classification models

JOURNAL ARTICLE published December 2011 in Journal of Cheminformatics

Authors: Friedemann Schmidt | Andreas Evers | Alexander Amberg | Gerhard Hessler | Catherine Robles | Karl-Heinz Baringhaus

https://doi.org/10.1186/1758-2946-3-s1-o10 Actions

Efficient extraction of canonical spatial relationships using a recursive enumeration of k-subsets

JOURNAL ARTICLE published May 2010 in Journal of Cheminformatics

Authors: Georg Hinselmann | Nikolas Fechner | A Jahn | Andreas Zell

https://doi.org/10.1186/1758-2946-2-s1-p36 Actions

A 3D-QSAR model for cannabinoid receptor (CB2) ligands derived from aligned pharmacophors

JOURNAL ARTICLE published March 2013 in Journal of Cheminformatics

Authors: Robert Günther | Winnie Deuther-Conrad | Rareś Moldovan | Steffen Fischer | Peter Brust

https://doi.org/10.1186/1758-2946-5-s1-p40 Actions

LeView: automatic and interactive generation of 2D diagrams for biomacromolecule/ligand interactions

JOURNAL ARTICLE published December 2013 in Journal of Cheminformatics

Authors: Ségolène Caboche

https://doi.org/10.1186/1758-2946-5-40 Actions

EvoMol: a flexible and interpretable evolutionary algorithm for unbiased de novo molecular generation

JOURNAL ARTICLE published December 2020 in Journal of Cheminformatics

Research funded by Conseil Régional des Pays de la Loire (Atlanstic 2020 program: AIQU project)

Authors: Jules Leguy | Thomas Cauchy | Marta Glavatskikh | Béatrice Duval | Benoit Da Mota

https://doi.org/10.1186/s13321-020-00458-z Actions

Relative molecule self-attention transformer

JOURNAL ARTICLE published 3 January 2024 in Journal of Cheminformatics

Research funded by Narodowe Centrum Nauki (2019/35/N/ST6/02125,2020/37/N/ST6/02728)

Authors: Łukasz Maziarka | Dawid Majchrowski | Tomasz Danel | Piotr Gaiński | Jacek Tabor | Igor Podolak | Paweł Morkisz | Stanisław Jastrzębski

https://doi.org/10.1186/s13321-023-00789-7 Actions

The influence of training actives/inactives ratio on machine learning performance

JOURNAL ARTICLE published March 2013 in Journal of Cheminformatics

Authors: Rafał Kurczab | Sabina Smusz | Andrzej J Bojarski

https://doi.org/10.1186/1758-2946-5-s1-p30 Actions

Molecular fragments chemoinformatics

JOURNAL ARTICLE published May 2010 in Journal of Cheminformatics

Authors: Hubert Kuhn | Stefan Neumann | Christoph Steinbeck | Carsten Wittekindt | Achim Zielesny

https://doi.org/10.1186/1758-2946-2-s1-p14 Actions

Cheminformatics and computational chemistry in lead optimisation

JOURNAL ARTICLE published December 2011 in Journal of Cheminformatics

Authors: Andrew R Leach

https://doi.org/10.1186/1758-2946-3-s1-o5 Actions

Structure and thermodynamics of nonaqueous solvation by integral equation theory

JOURNAL ARTICLE published December 2012 in Journal of Cheminformatics

Authors: Roland Frach | Jochen Heil | Stefan M Kast

https://doi.org/10.1186/1758-2946-4-s1-p6 Actions

A document classifier for medicinal chemistry publications trained on the ChEMBL corpus

JOURNAL ARTICLE published December 2014 in Journal of Cheminformatics

Authors: George Papadatos | Gerard JP van Westen | Samuel Croset | Rita Santos | Simone Trubian | John P Overington

https://doi.org/10.1186/s13321-014-0040-8 Actions
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