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Theoretical and Computational Chemistry

Working Paper

A Comparison of Scaling Methods to Obtain Calibrated Probabilities of Activity for Ligand-Target Predictions

Lewis Mervin, Avid M. Afzal, Ola Engkvist, Andreas Bender

Version 2 posted 07 May 2020

1,192

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Biological and Medicinal Chemistry

Working Paper

Compound Collections at KU 1947-2017: Cheminformatic Analysis and Computational Protein Target Prediction

Zachary Pearson, Manvendra Singh, Zarko Boskovic

Version 1 posted 22 April 2020

440

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Analytical Chemistry

Working Paper

RDChiral: An RDKit Wrapper for Handling Stereochemistry in Retrosynthetic Template Extraction and Application

Connor W. Coley, William H. Green, Klavs F. Jensen

Version 1 posted 05 April 2019

2,380

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Theoretical and Computational Chemistry

Working Paper

Holistic Evaluation of Biodegradation Pathway Prediction: Assessing Multi-Step Reactions and Intermediate Products

Jason Tam, Tim Lorsbach, Sebastian Schmidt, Jörg Wicker

Version 2 posted 15 June 2021

480

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Theoretical and Computational Chemistry

Working Paper

ML4Chem: A Machine Learning Package for Chemistry and Materials Science

Muammar El Khatib, Wibe de Jong

Version 1 posted 09 March 2020

1,850

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1

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Analytical Chemistry

Working Paper

SDFEater: A Parser for Chemoinformatics Formats

Łukasz Szeremeta

Version 2 posted 25 September 2018

1,209

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Theoretical and Computational Chemistry

Working Paper

Lib-INVENT: Reaction Based Generative Scaffold Decoration for in silico Library Design

Vendy Fialkova, Jiaxi Zhao, Kostas Papadopoulos, Ola Engkvist, Esben Jannik Bjerrum, Thierry Kogej, Atanas Patronov

Version 2 posted 20 August 2021

2,000

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1

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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

Neuraldecipher - Reverse-Engineering ECFP Fingerprints to Their Molecular Structures

Tuan Le, Robin Winter, Frank Noé, Djork-Arné Clevert

Version 2 posted 18 May 2020

1,158

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Theoretical and Computational Chemistry

Working Paper

An Exploration Strategy Improves the Diversity of de novo Ligands Using Deep Reinforcement Learning – A Case for the Adenosine A2A Receptor

Xuhan Liu, Kai Ye, Herman Van Vlijmen, Adriaan P. IJzerman, Gerard JP Van westen

Version 3 posted 16 April 2019

1,339

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101 results in cheminformatics in Keywords: cheminformatics

A Comparison of Scaling Methods to Obtain Calibrated Probabilities of Activity for Ligand-Target Predictions

Compound Collections at KU 1947-2017: Cheminformatic Analysis and Computational Protein Target Prediction

RDChiral: An RDKit Wrapper for Handling Stereochemistry in Retrosynthetic Template Extraction and Application

Holistic Evaluation of Biodegradation Pathway Prediction: Assessing Multi-Step Reactions and Intermediate Products

ML4Chem: A Machine Learning Package for Chemistry and Materials Science

SDFEater: A Parser for Chemoinformatics Formats

Lib-INVENT: Reaction Based Generative Scaffold Decoration for in silico Library Design

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

Neuraldecipher - Reverse-Engineering ECFP Fingerprints to Their Molecular Structures

An Exploration Strategy Improves the Diversity of de novo Ligands Using Deep Reinforcement Learning – A Case for the Adenosine A2A Receptor

101 results in Keywords: cheminformatics