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Theoretical and Computational Chemistry

Working Paper

Meta-Learning Initializations for Low-Resource Drug Discovery

Cuong Q. Nguyen, Constantine Kreatsoulas, Kim M. Branson

Version 1 posted 16 March 2020

772

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3

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Theoretical and Computational Chemistry

Working Paper

Penalized Variational Autoencoder for Molecular Design

Sadegh Mohammadi, Bing O'Dowd, Christian Paulitz-Erdmann, Linus Goerlitz

Version 2 posted 12 April 2019

1,750

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5

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Theoretical and Computational Chemistry

Working Paper

ReacNetGenerator: an Automatic Reaction Network Generator for Reactive Molecular Dynamic Simulations

Jinzhe Zeng, Liqun Cao, John ZH Zhang, Chih-Hao Chin, Tong Zhu

Version 3 posted 19 August 2019

1,606

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Theoretical and Computational Chemistry

Working Paper

Drug Analogs from Fragment Based Long Short-Term Memory Generative Neural Networks

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

Version 2 posted 22 February 2019

1,670

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Physical Chemistry

Working Paper

A Metric Space Approach on the Molecular vs. Chemical Similarity of Some Analgesic and Euphoric Compounds

Demetrios Xenides, Dionisia Fostiropoulou, Dimitrios S Vlachos

Version 1 posted 04 January 2019

750

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Theoretical and Computational Chemistry

Working Paper

De Novo Generation of Hit-like Molecules from Gene Expression Signatures Using Artificial Intelligence

Oscar Méndez-Lucio, Benoit Baillif, Djork-Arné Clevert, David Rouquié, Joerg Wichard

Version 1 posted 05 November 2018

1,648

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3

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Biological and Medicinal Chemistry

Working Paper

Epigenetic Target Prediction with Accurate Machine Learning Models

Norberto Sánchez-Cruz, Jose L. Medina-Franco

Version 1 posted 06 January 2021

437

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Theoretical and Computational Chemistry

Working Paper

Transformer-CNN: Fast and Reliable Tool for QSAR

Pavel Karpov, Guillaume Godin, Igor Tetko

Version 1 posted 21 October 2019

862

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1

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Chemical Engineering and Industrial Chemistry

Working Paper

Hybridizing organic chemistry and synthetic biology reaction networks for optimizing synthesis routes

Chonghuan Zhang, Alexei Lapkin

Version 1 posted 18 January 2022

486

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2

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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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Refine Search

88 results in cheminformatics in Keywords: cheminformatics

Meta-Learning Initializations for Low-Resource Drug Discovery

Penalized Variational Autoencoder for Molecular Design

ReacNetGenerator: an Automatic Reaction Network Generator for Reactive Molecular Dynamic Simulations

Drug Analogs from Fragment Based Long Short-Term Memory Generative Neural Networks

A Metric Space Approach on the Molecular vs. Chemical Similarity of Some Analgesic and Euphoric Compounds

De Novo Generation of Hit-like Molecules from Gene Expression Signatures Using Artificial Intelligence

Epigenetic Target Prediction with Accurate Machine Learning Models

Transformer-CNN: Fast and Reliable Tool for QSAR

Hybridizing organic chemistry and synthetic biology reaction networks for optimizing synthesis routes

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

88 results in Keywords: cheminformatics