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Showing results for ISSN matching 1758-2946

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

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

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

Statistical principle-based approach for gene and protein related object recognition

JOURNAL ARTICLE published December 2018 in Journal of Cheminformatics

Research funded by Ministry of Science and Technology, Taiwan (105-2221-E-001-008-MY3,103-2221-E-008-044-MY3)

Authors: Po-Ting Lai | Ming-Siang Huang | Ting-Hao Yang | Wen-Lian Hsu | Richard Tzong-Han Tsai

https://doi.org/10.1186/s13321-018-0314-7 Actions

Analysis of in vitrobioactivity data extracted from drug discovery literature and patents: Ranking 1654 human protein targets by assayed compounds and molecular scaffolds

JOURNAL ARTICLE published December 2011 in Journal of Cheminformatics

Authors: Christopher Southan | Kiran Boppana | Sarma ARP Jagarlapudi | Sorel Muresan

https://doi.org/10.1186/1758-2946-3-14 Actions

Recognizing chemicals in patents: a comparative analysis

JOURNAL ARTICLE published December 2016 in Journal of Cheminformatics

Authors: Maryam Habibi | David Luis Wiegandt | Florian Schmedding | Ulf Leser

https://doi.org/10.1186/s13321-016-0172-0 Actions

Novel pharmacological maps of protein lysine methyltransferases: key for target deorphanization

JOURNAL ARTICLE published December 2018 in Journal of Cheminformatics

Authors: Obdulia Rabal | Andrea Castellar | Julen Oyarzabal

https://doi.org/10.1186/s13321-018-0288-5 Actions

Correction to: Pharmacological affinity fingerprints derived from bioactivity data for the identification of designer drugs

JOURNAL ARTICLE published December 2022 in Journal of Cheminformatics

Authors: Kedan He

https://doi.org/10.1186/s13321-022-00625-4 Actions

Hit series selection in noisy HTS data: clustering techniques, statistical tests and data visualisations

JOURNAL ARTICLE published March 2014 in Journal of Cheminformatics

Authors: Christoph Müller | Daniel Ormsby | Isabella Feierberg | Ola Engkvist | Christian Tyrchan | Michael J Hartshorn

https://doi.org/10.1186/1758-2946-6-s1-p27 Actions

Efficient mining of protein kinase structural data

JOURNAL ARTICLE published March 2013 in Journal of Cheminformatics

Authors: Stephen Maginn | Andrew Henry | Paul Labute | Johannes Maier | Nels Thorsteinson

https://doi.org/10.1186/1758-2946-5-s1-p16 Actions

Semantic physical science

JOURNAL ARTICLE published December 2012 in Journal of Cheminformatics

Authors: Peter Murray-Rust | Henry S Rzepa

https://doi.org/10.1186/1758-2946-4-14 Actions

Consensus queries in ligand-based virtual screening experiments

JOURNAL ARTICLE published December 2017 in Journal of Cheminformatics

Research funded by National Institutes of Health (R01 GM080403,R01 GM099842) | National Science Foundation (CHE 1305874)

Authors: Francois Berenger | Oanh Vu | Jens Meiler

https://doi.org/10.1186/s13321-017-0248-5 Actions
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