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Chemistry

Working Paper

Analysis of Metabolites in Human Gut: Illuminating the Design of Gut-Targeted Drugs

Alberto Gil-Pichardo, Andrés Sánchez-Ruiz, Gonzalo Colmenarejo

Version 2 posted 21 August 2023

241

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Chemistry

Working Paper

Latent Spaces for Antimicrobial Peptide Design

Samuel Renaud, Rachael Mansbach

Version 2 posted 01 February 2023

409

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Chemistry

Working Paper

Computational Study of Paxlovid in Ligand GA

Gordon Chalmers

Version 1 posted 10 February 2022

586

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1

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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

325

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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

311

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Chemistry

Working Paper

Combining SILCS and Artificial Intelligence for High-Throughput Prediction of Drug Molecule Passive Permeability

Alexander MacKerell, Poonam Pandey

Version 1 posted 05 April 2023

214

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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

119

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Chemistry

Working Paper

Blinded Prediction of Protein-Ligand Binding Affinity Using Amber Thermodynamic Integration for the 2018 D3R Grand Challenge 4

Junjie Zou, Chuan Tian, Carlos Simmerling

Version 1 posted 24 June 2019

1,046

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Chemistry

Working Paper

Bind3P: Optimization of a Water Model with Host-Guest Binding Data

Jian Yin, Niel M. Henriksen, Hari S. Muddana, Michael K. Gilson

Version 2 posted 02 April 2018

995

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Chemistry

Working Paper

Don’t overweight weights: Evaluation of weighting strategies for multi-task bioactivity classification models

Lina Humbeck, Tobias Morawietz, Noe Sturm, Adam Zalewski, Simon Harnqvist, Wouter Heyndrickx, Matthew Holmes, Bernd Beck

Version 1 posted 22 October 2021

127

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69 results in Drug design in Keywords: Drug design

Analysis of Metabolites in Human Gut: Illuminating the Design of Gut-Targeted Drugs

Latent Spaces for Antimicrobial Peptide Design

Computational Study of Paxlovid in Ligand GA

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

Combining SILCS and Artificial Intelligence for High-Throughput Prediction of Drug Molecule Passive Permeability

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

Blinded Prediction of Protein-Ligand Binding Affinity Using Amber Thermodynamic Integration for the 2018 D3R Grand Challenge 4

Bind3P: Optimization of a Water Model with Host-Guest Binding Data

Don’t overweight weights: Evaluation of weighting strategies for multi-task bioactivity classification models

69 results in Keywords: Drug design