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Analytical Chemistry

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Biological and Medicinal Chemistry

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Theoretical and Computational Chemistry

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Jörg Kurt Wegner

3 results in Authors: Jörg Kurt Wegner

Theoretical and Computational Chemistry

Atom-to-Atom Mapping: A Benchmarking Study of Popular Mapping Algorithms and Consensus Strategies

Timur Madzhidov, Arkadii I. Lin, Ramil Nugmanov, Natalia Dyubankova, Timur Gimadiev, Jörg Kurt Wegner, Assima Rakhimbekova, Tagir Akhmetshin, Zarina Ibragimova, Alexandre Varnek, Rail Suleymanov, Hugo Ceulemans, Jonas Verhoeven

Version 1 posted 30 September 2020

1,950

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2

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Theoretical and Computational Chemistry

A Geometric Deep Learning Approach to Predict Binding Conformations of Bioactive Molecules

Oscar Méndez-Lucio, Mazen Ahmad, Ehecatl Antonio del Rio-Chanona, Jörg Kurt Wegner

Version 1 posted 20 April 2021

5,792

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1

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Analytical Chemistry

On Failure Modes of Molecule Generators and Optimizers

Philipp Renz, Dries Van Rompaey, Jörg Kurt Wegner, Sepp Hochreiter, Günter Klambauer

Version 1 posted 30 April 2020

1,371

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2

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