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Agriculture and Food Chemistry

Working Paper

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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Theoretical and Computational Chemistry

Working Paper

RISC and Dense Fingerprints

Andrew Dalke

Version 1 posted 04 June 2019

756

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1

Citations

Theoretical and Computational Chemistry

Working Paper

Kernel Methods for Predicting Yields of Chemical Reactions

Alexe Haywood, Joseph Redshaw, Magnus Hanson-Heine, Adam Taylor, Alex Brown, Andy Mason, Thomas Gaertner, Jonathan Hirst

Version 1 posted 01 April 2021

906

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Theoretical and Computational Chemistry

Working Paper

Accurately estimating activation energies by leveraging neural network methods and a large dataset

Guo-Jin Cao

Version 1 posted 04 September 2024

135

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Biological and Medicinal Chemistry

Working Paper

One chiral fingerprint to find them all

Markus Orsi, Jean-Louis Reymond

Version 1 posted 20 December 2023

431

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2

Citations

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

335

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Catalysis

Working Paper

AIMSim: An Accessible Cheminformatics Platform for Similarity Operations on Chemicals Datasets

Himaghna Bhattacharjee, Jackson Burns, Dionisios Vlachos

Version 5 posted 14 October 2022

1,534

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Biological and Medicinal Chemistry

Working Paper

One Molecular Fingerprint to Rule them All: Drugs, Biomolecules, and the Metabolome

Alice Capecchi, Daniel Probst, Jean-Louis Reymond

Version 1 posted 19 March 2020

1,210

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Theoretical and Computational Chemistry

Working Paper

Exploring activity landscapes with extended similarity: is Tanimoto enough?

Timothy Dunn, Edgar Lopez-Lopez, Taewon Kim, Jose Luis Medina Franco, Ramon Miranda-Quintana

Version 1 posted 25 January 2023

595

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Biological and Medicinal Chemistry

Working Paper

Alchemical Analysis of FDA Approved Drugs

Markus Orsi, Daniel Probst, Philippe Schwaller, Jean-Louis Reymond

Version 1 posted 15 March 2023

579

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Refine Search

12 results in molecular fingerprints in Keywords: molecular fingerprints

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

RISC and Dense Fingerprints

Kernel Methods for Predicting Yields of Chemical Reactions

Accurately estimating activation energies by leveraging neural network methods and a large dataset

One chiral fingerprint to find them all

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

AIMSim: An Accessible Cheminformatics Platform for Similarity Operations on Chemicals Datasets

One Molecular Fingerprint to Rule them All: Drugs, Biomolecules, and the Metabolome

Exploring activity landscapes with extended similarity: is Tanimoto enough?

Alchemical Analysis of FDA Approved Drugs

12 results in Keywords: molecular fingerprints