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Theoretical and Computational Chemistry

Working Paper

Twitter Integration of Chemistry Software Tools

Naruki Yoshikawa, Ryuichi Kubo, Kazuki Yamamoto

Version 1 posted 13 April 2021

428

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Theoretical and Computational Chemistry

Working Paper

Beyond Generative Models: Superfast Traversal, Optimization, Novelty, Exploration and Discovery (STONED) Algorithm for Molecules using SELFIES

AkshatKumar Nigam, Robert Pollice, Mario Krenn, Gabriel dos Passos Gomes, Alan Aspuru-Guzik

Version 2 posted 07 January 2021

2,677

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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

Exploring Drugbank in Virtual Reality Chemical Space

Daniel Probst, Jean-Louis Reymond

Version 2 posted 02 August 2018

1,576

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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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Theoretical and Computational Chemistry

Working Paper

Reaction Networks and the Metric Structure of Chemical Space(s)

Dmitrij Rappoport

Version 1 posted 28 January 2019

902

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Theoretical and Computational Chemistry

Working Paper

Rapid Traversal of Ultralarge Chemical Space using Machine Learning Guided Docking Screens

Andreas Luttens, Israel Cabeza de Vaca, Leonard Sparring, Ulf Norinder, Jens Carlsson

Version 1 posted 10 May 2023

1,488

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1

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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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69 results in chemical space in Keywords: chemical space

Twitter Integration of Chemistry Software Tools

Beyond Generative Models: Superfast Traversal, Optimization, Novelty, Exploration and Discovery (STONED) Algorithm for Molecules using SELFIES

MEMES: Machine learning framework for Enhanced MolEcular Screening

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

Exploring Drugbank in Virtual Reality Chemical Space

Medicinal Chemistry Database GDBMedChem

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

Reaction Networks and the Metric Structure of Chemical Space(s)

Rapid Traversal of Ultralarge Chemical Space using Machine Learning Guided Docking Screens

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

69 results in Keywords: chemical space