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Biological and Medicinal Chemistry

Working Paper

Active site sequence representation of human kinases outperforms full sequence for affinity prediction and inhibitor generation: 3D effects in a 1D model

Jannis Born, Tien Huynh, Astrid Stroobants, Wendy Cornell, Matteo Manica

Version 4 posted 29 October 2021

807

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Biological and Medicinal Chemistry

Working Paper

Src kinase app: valid inhibitor generation and prediction with explanation using predictive model and selfies

Mohamed Abd Elaleem

Version 2 posted 13 October 2022

476

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Theoretical and Computational Chemistry

Working Paper

Performance of chemical structure string representations for chemical image recognition using transformers

Kohulan Rajan, Christoph Steinbeck, Achim Zielesny

Version 2 posted 22 October 2021

952

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Theoretical and Computational Chemistry

Working Paper

Reconstruction of lossless molecular representations, SMILES and SELFIES, from fingerprints

Umit Volkan Ucak, Islambek Ashyrmamatov, Juyong Lee

Version 2 posted 09 June 2022

1,499

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2

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Theoretical and Computational Chemistry

Working Paper

Model agnostic generation of counterfactual explanations for molecules

Geemi P Wellawatte, Aditi Seshadri, Andrew D White

Version 2 posted 06 September 2021

2,499

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1

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Theoretical and Computational Chemistry

Working Paper

Embedded machine-readable molecular representation for more resource-efficient deep learning applications

Emilio Nuñez-Andrade, Isaac Vidal-Daza, James Ryan, Rafael Gomez-Bombarelli, Francisco J. Martin-Martinez

Version 1 posted 07 August 2024

280

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Theoretical and Computational Chemistry

Working Paper

Fuzz testing molecular representation using deep variational anomaly generation

Victor H. R. Nogueira, Rishabh Sharma, Rafael V. C. Guido, Michael J. Keiser

Version 1 posted 11 July 2024

141

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Theoretical and Computational Chemistry

Working Paper

Spectro: A multi-modal approach for molecule elucidation using IR and NMR data

Edwin Chacko, Rudra Sondhi, Arnav Praveen, Kylie L. Luska, Rodrigo Alejandro Vargas Hernandez

Version 1 posted 06 November 2024

114

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8 results in selfies in Keywords: selfies

Active site sequence representation of human kinases outperforms full sequence for affinity prediction and inhibitor generation: 3D effects in a 1D model

Src kinase app: valid inhibitor generation and prediction with explanation using predictive model and selfies

Performance of chemical structure string representations for chemical image recognition using transformers

Reconstruction of lossless molecular representations, SMILES and SELFIES, from fingerprints

Model agnostic generation of counterfactual explanations for molecules

Embedded machine-readable molecular representation for more resource-efficient deep learning applications

Fuzz testing molecular representation using deep variational anomaly generation

Spectro: A multi-modal approach for molecule elucidation using IR and NMR data

8 results in Keywords: selfies