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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

InflamNat: web-based database and predictor of anti-inflammatory natural products

JOURNAL ARTICLE published December 2022 in Journal of Cheminformatics

Research funded by National Natural Science Foundation of China (81903541) | Applied Basic Research Foundation of Yunnan Province (2018FY001,2019FD127,201901BB050052) | Yunnan Provincial Science and Technology Department (202005AE160005)

Authors: Ruihan Zhang | Shoupeng Ren | Qi Dai | Tianze Shen | Xiaoli Li | Jin Li | Weilie Xiao

https://doi.org/10.1186/s13321-022-00608-5 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

Applying DEKOIS 2.0 in structure-based virtual screening to probe the impact of preparation procedures and score normalization

JOURNAL ARTICLE published December 2015 in Journal of Cheminformatics

Authors: Tamer M Ibrahim | Matthias R Bauer | Frank M Boeckler

https://doi.org/10.1186/s13321-015-0074-6 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

Filtered circular fingerprints improve either prediction or runtime performance while retaining interpretability

JOURNAL ARTICLE published December 2016 in Journal of Cheminformatics

Authors: Martin Gütlein | Stefan Kramer

https://doi.org/10.1186/s13321-016-0173-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

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

Scaffold Hunter: a comprehensive visual analytics framework for drug discovery

JOURNAL ARTICLE published December 2017 in Journal of Cheminformatics

Research funded by Deutsche Forschungsgemeinschaft (SPP 1736,SPP 1736) | Bundesministerium für Bildung und Forschung (1316053)

Authors: Till Schäfer | Nils Kriege | Lina Humbeck | Karsten Klein | Oliver Koch | Petra Mutzel

https://doi.org/10.1186/s13321-017-0213-3 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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