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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

1,165

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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

238

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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

1,597

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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

1,447

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2

Citations

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

833

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1

Citations

Biological and Medicinal Chemistry

Working Paper

Construction of balanced, chemically dissimilar training, validation and test sets for machine learning on molecular datasets

Giovanni A. Tricarico, Johan Hofmans, Eelke B. Lenselink, Miriam López-Ramos, Marie-Pierre Dréanic, Pieter F. W. Stouten

Version 3 posted 29 March 2024

851

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Theoretical and Computational Chemistry

Working Paper

Providing the ‘Best’ Lipophilicity Assessment in a Drug Discovery Environment

george chang, Nathaniel Woody, Christopher Keefer

Version 1 posted 25 March 2021

1,309

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2

Citations

Theoretical and Computational Chemistry

Working Paper

MASSA Algorithm: automated rational sampling of training and test subsets for QSAR modelling

Gabriel Corrêa Veríssimo, Simone Queiroz Pantaleão, Philipe de Oliveira Fernandes, Jadson Castro Gertrudes, Thales Kronenberger, Kathia Maria Honório, Vinicius Gonçalves Maltarollo

Version 3 posted 29 September 2023

611

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Theoretical and Computational Chemistry

Working Paper

Distributed Representation of Chemical Fragments

Suman Chakravarti

Version 1 posted 20 October 2017

898

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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

909

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1

Citations

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46 results in qsar in Keywords: qsar

Neuraldecipher - Reverse-Engineering ECFP Fingerprints to Their Molecular Structures

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

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

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

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

Construction of balanced, chemically dissimilar training, validation and test sets for machine learning on molecular datasets

Providing the ‘Best’ Lipophilicity Assessment in a Drug Discovery Environment

MASSA Algorithm: automated rational sampling of training and test subsets for QSAR modelling

Distributed Representation of Chemical Fragments

Transformer-CNN: Fast and Reliable Tool for QSAR

46 results in Keywords: qsar