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7 results in Keywords: ChEMBL

Biological and Medicinal Chemistry

Working Paper

The Polypharmacology Browser PPB2: Target Prediction Combining Nearest Neighbors with Machine Learning

Mahendra Awale, Jean-Louis Reymond

Version 1 posted 02 August 2018

1,282

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Theoretical and Computational Chemistry

Working Paper

Visualization of Very Large High-Dimensional Data Sets as Minimum Spanning Trees

Daniel Probst, Jean-Louis Reymond

Version 2 posted 20 November 2019

1,569

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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

1,734

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Biological and Medicinal Chemistry

Working Paper

Excuse me, there is a mutant in my bioactivity soup! A comprehensive analysis of the genetic variability landscape of bioactivity databases and its effect on activity modelling

Marina Gorostiola González, Olivier J. M. Béquignon, Emma Manners, Anna Gaulton, Prudence Mutowo, Elisabeth Dawson, Barbara Zdrazil, Andrew R. Leach, Adriaan P. IJzerman, Laura H. Heitman, Gerard J. P. van Westen

Version 1 posted 24 June 2024

302

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Theoretical and Computational Chemistry

Working Paper

A Very Large-Scale Bioactivity Comparison of Deep Learning and Multiple Machine Learning Algorithms for Drug Discovery

Thomas R. Lane, Daniel H. Foil, Eni Minerali, Fabio Urbina, Kimberley M. Zorn, sean ekins

Version 1 posted 10 August 2020

809

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Theoretical and Computational Chemistry

Working Paper

A compound-target pairs dataset: differences between drugs, clinical candidates and other bioactive compounds

A. Lina Heinzke, Barbara Zdrazil, Paul D. Leeson, Robert J. Young, Axel Pahl, Herbert Waldmann, Andrew R. Leach

Version 2 posted 11 March 2024

655

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Theoretical and Computational Chemistry

Working Paper

Widespread misinterpretation of pKa terminology for zwitterionic compounds and its consequences

Jonathan Zheng, Ivo Leito, William Green

Version 3 posted 10 October 2024

927

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7 results in ChEMBL in Keywords: ChEMBL

The Polypharmacology Browser PPB2: Target Prediction Combining Nearest Neighbors with Machine Learning

Visualization of Very Large High-Dimensional Data Sets as Minimum Spanning Trees

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

Excuse me, there is a mutant in my bioactivity soup! A comprehensive analysis of the genetic variability landscape of bioactivity databases and its effect on activity modelling

A Very Large-Scale Bioactivity Comparison of Deep Learning and Multiple Machine Learning Algorithms for Drug Discovery

A compound-target pairs dataset: differences between drugs, clinical candidates and other bioactive compounds

Widespread misinterpretation of pKa terminology for zwitterionic compounds and its consequences

7 results in Keywords: ChEMBL