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Biological and Medicinal Chemistry

(2)

Organic Chemistry

(2)

Theoretical and Computational Chemistry

(5)

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Working Paper

(5)

Published Date

Last 3 years

(5)

Keywords

SELFIES

Authors

5 results in Keywords: SELFIES

Biological and Medicinal Chemistry

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

Mohamed Abd Elaleem

Version 2 posted 13 October 2022

404

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Theoretical and Computational Chemistry

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

Kohulan Rajan, Christoph Steinbeck, Achim Zielesny

Version 2 posted 22 October 2021

823

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Theoretical and Computational Chemistry

Model agnostic generation of counterfactual explanations for molecules

Geemi P Wellawatte, Aditi Seshadri, Andrew D White

Version 2 posted 06 September 2021

2,428

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1

Citations

Biological and Medicinal Chemistry

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

744

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Theoretical and Computational Chemistry

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

Umit Volkan Ucak, Islambek Ashyrmamatov, Juyong Lee

Version 2 posted 09 June 2022

1,166

Downloads

1

Citations