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Theoretical and Computational Chemistry

Working Paper

Can We Quickly Learn to “Translate” Bioactive Molecules with Transformer Models?

Emma Tysinger, Brajesh Rai, Anton Sinitskiy

Version 1 posted 19 December 2022

389

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Theoretical and Computational Chemistry

Working Paper

In silico Evaluation of the Thr58-associated Conserved Water with KRAS Switch-II Pocket Binders

Renne Leini, Tatu Pantsar

Version 1 posted 22 November 2022

322

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Biological and Medicinal Chemistry

Review

Recent advances in studying Toll-like receptors with the use of computational methods

Maria Bzówka, Weronika Bagrowska, Artur Góra

Version 3 posted 14 March 2023

160

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Biological and Medicinal Chemistry

Working Paper

Cannabinoid-inspired inhibitors of Autotaxin

Mathias Eymery, Kim-Anh Nguyen, Shibom Basu, Jens Hausmann, Viet-Khoa Tran-Nguyen, Hans Peter Seidel, Lola Gutierrez, Ahcène Boumendjel, Andrew McCarthy

Version 1 posted 26 June 2023

105

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Theoretical and Computational Chemistry

Working Paper

Latent Spaces for Antimicrobial Peptide Design

Samuel Renaud, Rachael Mansbach

Version 2 posted 01 February 2023

453

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Biological and Medicinal Chemistry

Working Paper

Expanding the Structural Diversity at the Phenylene Core of Ligands for the von Hippel-Lindau (VHL) E3 Ubiquitin Ligase: Development of Highly Potent Hypoxia-Inducible Factor-1alpha (HIF-1alpha) Stabilizers

Lan Phuong Vu, Claudia Diehl, Ryan Casement, Adam Bond, Christian Steinebach, Nika Strasek, Alesa Bricelj, Andrej Perdih, Gregor Schnakenburg, Izidor Sosic, Alessio Ciulli, Michael Gutschow

Version 2 posted 01 August 2023

1,115

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Theoretical and Computational Chemistry

Working Paper

Ringtail: a Python tool for efficient management and storage of virtual screening results

Althea Hansel-Harris, Andreas Tillack, Diogo Santos-Martins, Matthew Holcomb, Stefano Forli

Version 1 posted 15 November 2022

493

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Theoretical and Computational Chemistry

Working Paper

Targeting RdRp of SARS-CoV-2 with de novo molecule generation

Amal Vijay, Venkata Sai Sreyas Adury, Arnab Mukherjee

Version 1 posted 10 May 2023

194

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Biological and Medicinal Chemistry

Working Paper

Machine Learning Modeling and Insights into the Structural Foundations of Polymyxin-like Antimicrobials

Inês Machado, João Inácio, Paula Jorge, Filipe Teixeira

Version 1 posted 22 March 2023

152

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Biological and Medicinal Chemistry

Working Paper

Towards uncoding hepatotoxicity of approved drugs through navigation of multiverse and consensus chemical spaces

Edgar López-López, José L. Medina-Franco

Version 1 posted 18 October 2022

128

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78 results in drug design in Keywords: drug design

Can We Quickly Learn to “Translate” Bioactive Molecules with Transformer Models?

In silico Evaluation of the Thr58-associated Conserved Water with KRAS Switch-II Pocket Binders

Recent advances in studying Toll-like receptors with the use of computational methods

Cannabinoid-inspired inhibitors of Autotaxin

Latent Spaces for Antimicrobial Peptide Design

Expanding the Structural Diversity at the Phenylene Core of Ligands for the von Hippel-Lindau (VHL) E3 Ubiquitin Ligase: Development of Highly Potent Hypoxia-Inducible Factor-1alpha (HIF-1alpha) Stabilizers

Ringtail: a Python tool for efficient management and storage of virtual screening results

Targeting RdRp of SARS-CoV-2 with de novo molecule generation

Machine Learning Modeling and Insights into the Structural Foundations of Polymyxin-like Antimicrobials

Towards uncoding hepatotoxicity of approved drugs through navigation of multiverse and consensus chemical spaces

78 results in Keywords: drug design