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Theoretical and Computational Chemistry

Working Paper

MEMES: Machine learning framework for Enhanced MolEcular Screening

Sarvesh Mehta, Siddhartha Laghuvarapu, Yashaswi Pathak, Aaftaab Sethi, Mallika Alvala, U. Deva Priyakumar

Version 2 posted 15 July 2021

883

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Catalysis

Working Paper

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

Adarsh Kalikadien, Evgeny A. Pidko, Vivek Sinha

Version 3 posted 01 December 2021

1,076

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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

820

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Organometallic Chemistry

Working Paper

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

1,601

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Organic Chemistry

Working Paper

Preparation of 3,5-methanobenzo[b]azepines: a novel sp3-rich Quinolone Isostere.

Loic Herter, Timothé Perrin, Thomas Fessard, christophe Salome

Version 3 posted 10 August 2023

880

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Theoretical and Computational Chemistry

Working Paper

Assigning the Origin of Microbial Natural Products by Chemical Space Map and Machine Learning

Alice Capecchi, Jean-Louis Reymond

Version 1 posted 02 September 2020

319

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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

727

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Theoretical and Computational Chemistry

Review

Chemical Multiverse: An Expanded View of Chemical Space

José L. Medina-Franco, Ana L. Chávez-Hernández, Edgar López-López, Fernanda I. Saldívar-González

Version 1 posted 13 May 2022

506

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Chemical Education

Working Paper

Periodic system converges and is affected by wars

Andres M. Bran, Peter F. Stadler, Juergen Jost, Guillermo Restrepo

Version 1 posted 07 September 2022

397

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Biological and Medicinal Chemistry

Review

ViSAS for Entering Chemical Space: Virtual Screening of Analog Series and Related Advances

José J. Naveja-Romero, Fernanda I. Saldívar-González, Diana L. Prado-Romero, Angel J. Ruiz-Moreno, Marco Velasco-Velázquez, Ramón Alain Miranda-Quintana, José L. Medina-Franco

Version 1 posted 26 September 2022

454

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Refine Search

69 results in Chemical Space in Keywords: Chemical Space

MEMES: Machine learning framework for Enhanced MolEcular Screening

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

Medicinal Chemistry Database GDBMedChem

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

Preparation of 3,5-methanobenzo[b]azepines: a novel sp3-rich Quinolone Isostere.

Assigning the Origin of Microbial Natural Products by Chemical Space Map and Machine Learning

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

Chemical Multiverse: An Expanded View of Chemical Space

Periodic system converges and is affected by wars

ViSAS for Entering Chemical Space: Virtual Screening of Analog Series and Related Advances

69 results in Keywords: Chemical Space