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Theoretical and Computational 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

1,004

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Theoretical and Computational Chemistry

Working Paper

Cheminformatics Modeling of Closantel Analogues for Treating River Blindness

Melaine A. Kuenemann, Phyo Phyo Zin, Sravya Kuchibhotla, Denis Fourches

Version 1 posted 17 January 2020

468

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Biological and Medicinal Chemistry

Working Paper

Design of a Small Molecule That Stimulates VEGFA Informed from an Expanded Encyclopedia of RNA Fold-Small Molecule Interactions

Hafeez Haniff, Laurent Knerr, Xiaohui Liu, Gogce Crynen, Jonas Boström, Daniel Abegg, Alexander Adibekian, Malin Lemurell, Matthew Disney

Version 1 posted 09 April 2019

804

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2

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Theoretical and Computational Chemistry

Working Paper

Correction Terms for Calculating Binding Free Energy Using Rates from Nonequilibrium Simulations

Robert Hall, Tom Dixon, Alex Dickson

Version 1 posted 27 February 2020

489

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Theoretical and Computational 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

1,066

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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

159

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Biological and Medicinal 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

264

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Biological and Medicinal Chemistry

Working Paper

Critical Assessment of pH-Dependent Lipophilic Profiles of Small Molecules for Drug Design: Which One Should We Use and In Which Cases?

Esteban Bertsch Aguilar, Sebastián Suñer Sánchez, Silvana Pinheiro, William J. Zamora Ramírez

Version 3 posted 17 July 2023

421

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Theoretical and Computational Chemistry

Working Paper

QM/MM Simulations of the Covalent Inhibition of the SARS-CoV-2 Main Protease: Four Compounds and Three Reaction Mechanisms

Bella L. Grigorenko, Igor V. Polyakov, Maria G. Khrenova, Goran Giudetti, Shirin Faraji, Anna I. Krylov, Alexander V. Nemukhin

Version 2 posted 02 March 2023

520

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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

187

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Refine Search

75 results in Drug design in Keywords: Drug design

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

Cheminformatics Modeling of Closantel Analogues for Treating River Blindness

Design of a Small Molecule That Stimulates VEGFA Informed from an Expanded Encyclopedia of RNA Fold-Small Molecule Interactions

Correction Terms for Calculating Binding Free Energy Using Rates from Nonequilibrium Simulations

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

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

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

Critical Assessment of pH-Dependent Lipophilic Profiles of Small Molecules for Drug Design: Which One Should We Use and In Which Cases?

QM/MM Simulations of the Covalent Inhibition of the SARS-CoV-2 Main Protease: Four Compounds and Three Reaction Mechanisms

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

75 results in Keywords: Drug design