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Biological and Medicinal Chemistry

Working Paper

PubChem and ChEMBL Beyond Lipinski

Alice Capecchi, Mahendra Awale, Daniel Probst, Jean-Louis Reymond

Version 2 posted 15 February 2019

1,386

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Agriculture and Food Chemistry

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Classifying Natural Products from Plants, Fungi or Bacteria using the COCONUT Database and Machine Learning

Alice Capecchi, Jean-Louis Reymond

Version 2 posted 05 October 2021

645

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Catalysis

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ChemSpaX: Exploration of Chemical Space by Automated Functionalization of Molecular Scaffold

Adarsh Kalikadien, Evgeny A. Pidko, Vivek Sinha

Version 3 posted 01 December 2021

1,122

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Theoretical and Computational Chemistry

Working Paper

Assessing Methods and Obstacles in Chemical Space Exploration

Shawn Reeves, Benjamin DiFrancesco, Vijay Shahani, Stephen S. MacKinnon, Andreas Windemuth, Andrew E. Brereton

Version 3 posted 23 October 2020

692

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Biological and Medicinal Chemistry

Working Paper

Exploring Drugbank in Virtual Reality Chemical Space

Daniel Probst, Jean-Louis Reymond

Version 2 posted 02 August 2018

1,644

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Organometallic Chemistry

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Machine Learning Reactivity in the Chemical Space Surrounding Vaska's Complex

Pascal Friederich, Gabriel dos Passos Gomes, Riccardo De Bin, Alan Aspuru-Guzik, David Balcells

Version 1 posted 27 November 2019

1,643

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Theoretical and Computational Chemistry

Working Paper

The Chemical Space from Which the Periodic System Arose

Wilmer Leal, Eugenio J. Llanos, Peter F. Stadler, Juergen Jost, Guillermo Restrepo

Version 1 posted 21 August 2019

688

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1

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Biological and Medicinal Chemistry

Working Paper

Medicinal Chemistry Database GDBMedChem

Mahendra Awale, Finton Sirockin, Nikolaus Stiefl, Jean-Louis Reymond

Version 1 posted 27 February 2019

881

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Theoretical and Computational Chemistry

Working Paper

Illuminating Elite Patches of Chemical Space

Jonas Verhellen, Jeriek Van den Abeele

Version 1 posted 06 July 2020

594

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Physical Chemistry

Working Paper

Evolutionary Chemical Space Exploration for Functional Materials: Computational Organic Semiconductor Discovery

Chi Y. Cheng, Josh E. Campbell, Graeme Day

Version 1 posted 30 January 2020

735

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82 results in chemical Space in Keywords: chemical Space

PubChem and ChEMBL Beyond Lipinski

Classifying Natural Products from Plants, Fungi or Bacteria using the COCONUT Database and Machine Learning

ChemSpaX: Exploration of Chemical Space by Automated Functionalization of Molecular Scaffold

Assessing Methods and Obstacles in Chemical Space Exploration

Exploring Drugbank in Virtual Reality Chemical Space

Machine Learning Reactivity in the Chemical Space Surrounding Vaska's Complex

The Chemical Space from Which the Periodic System Arose

Medicinal Chemistry Database GDBMedChem

Illuminating Elite Patches of Chemical Space

Evolutionary Chemical Space Exploration for Functional Materials: Computational Organic Semiconductor Discovery

82 results in Keywords: chemical Space