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Biological and Medicinal Chemistry

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Theoretical and Computational Chemistry

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Proteochemometrics

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4 results in Keywords: Proteochemometrics

Theoretical and Computational Chemistry

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

766

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1

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Theoretical and Computational Chemistry

3DDPDs: Describing protein dynamics for proteochemometric bioactivity prediction. A case for (mutant) G protein-coupled receptors

Marina Gorostiola González, Remco L. van den Broek, Thomas G.M. Braun, Magdalini Chatzopoulou, Willem Jespers, Adriaan P. IJzerman, Laura H. Heitman, Gerard J.P. van Westen

Version 1 posted 23 May 2023

176

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1

Citations

Theoretical and Computational Chemistry

QSPRpred: a Flexible Open-Source Quantitative Structure-Property Relationship Modelling Tool

Helle W. van den Maagdenberg, Martin Šícho, David Alencar Araripe, Sohvi Luukkonen, Linde Schoenmaker, Michiel Jespers, Olivier J. M. Béquignon, Marina Gorostiola González, Remco L. van den Broek, Andrius Bernatavicius, J. G. Coen van Hasselt, Piet. H. van der Graaf, Gerard J. P. van Westen

Version 1 posted 05 March 2024

499

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Theoretical and Computational Chemistry

Balancing Data on Proteochemometrics Activity Classification

Angela Lopez-del Rio, Sergio Picart, Alexandre Perera-Lluna

Version 1 posted 27 January 2021

307

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