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Theoretical and Computational Chemistry

Working Paper

Learning Machine Reasoning for Bioactivity Prediction of Chemicals

Suman Chakravarti

Version 1 posted 08 May 2020

531

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Analytical Chemistry

Working Paper

Refinement and Extension of COSMO-RS-Trained Fragment Contribution Models for Predicting Partition Properties of C10–20 Chlorinated Paraffin Congeners

Satoshi Endo

Version 1 posted 23 March 2021

228

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Theoretical and Computational Chemistry

Working Paper

Proteochemometric Models Using Multiple Sequence Alignments and a Subword Segmented Masked Language Model

Héléna Alexandra Gaspar, Mohamed Ahmed, Thomas Edlich, Benedek Fabian, Zsolt Varszegi, Marwin Segler, Joshua Meyers, Marco Fiscato

Version 1 posted 20 May 2021

759

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1

Citations

Biological and Medicinal Chemistry

Working Paper

A Web Tool for Calculating Substituent Descriptors Compatible with Hammett Sigma Constants

Peter Ertl

Version 1 posted 16 March 2021

1,414

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2

Citations

Theoretical and Computational Chemistry

Working Paper

Learning Continuous and Data-Driven Molecular Descriptors by Translating Equivalent Chemical Representations

Robin Winter, Floriane Montanari, Frank Noé, Djork-Arné Clevert

Version 1 posted 30 July 2018

1,584

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Theoretical and Computational Chemistry

Working Paper

Automated Framework for Developing Predictive Machine Learning Models for Data-Driven Drug Discovery

Bruno J. Neves, José T. Moreira-Filho, Arthur C. Silva, Joyce V. V. B. Borba, Melina Mottin, Vinicius Alves, Rodolpho C. Braga, Eugene Muratov, Carolina Andrade

Version 1 posted 07 May 2020

827

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1

Citations

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

900

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1

Citations

Theoretical and Computational Chemistry

Working Paper

In Silico Prediction of the Biodegradability of Chlorinated Com-pounds: Application of Quantitative Structure-Biodegradability Relationship Approach

Meade Erickson, Denys Vasyutyn, Marvellous Ngongang, Amirreza Daghighi, Stephen Szwiec, Gerardo Casañola-Martin, Bakhtiyor Rasulev

Version 1 posted 25 June 2024

111

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Theoretical and Computational Chemistry

Working Paper

Amesformer: State-of-the-Art Mutagenicity Prediction with Graph Transformers

Luke Thompson, Josiah Evans, Slade Matthews

Version 2 posted 14 October 2024

184

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Polymer Science

Working Paper

Development of QSAR Models on the Fouling-Release Performance of Silicone Oil-modified Siloxane Polyurethane Coatings

Achiya Khanam, Gerardo Casanola-Martin, Amirreza Daghighi, Dean Webster, Bakhtiyor Rasulev

Version 1 posted 13 May 2024

221

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44 results in qsar in Keywords: qsar

Learning Machine Reasoning for Bioactivity Prediction of Chemicals

Refinement and Extension of COSMO-RS-Trained Fragment Contribution Models for Predicting Partition Properties of C10–20 Chlorinated Paraffin Congeners

Proteochemometric Models Using Multiple Sequence Alignments and a Subword Segmented Masked Language Model

A Web Tool for Calculating Substituent Descriptors Compatible with Hammett Sigma Constants

Learning Continuous and Data-Driven Molecular Descriptors by Translating Equivalent Chemical Representations

Automated Framework for Developing Predictive Machine Learning Models for Data-Driven Drug Discovery

Transformer-CNN: Fast and Reliable Tool for QSAR

In Silico Prediction of the Biodegradability of Chlorinated Com-pounds: Application of Quantitative Structure-Biodegradability Relationship Approach

Amesformer: State-of-the-Art Mutagenicity Prediction with Graph Transformers

Development of QSAR Models on the Fouling-Release Performance of Silicone Oil-modified Siloxane Polyurethane Coatings

44 results in Keywords: qsar