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Theoretical and Computational Chemistry

Working Paper

How Do Microbial Metabolites Interact with Their Protein Targets?

Mario Astigarraga, Andrés Sánchez-Ruiz, Aminata Diop-Aw, Raquel Quintero, Gonzalo Colmenarejo

Version 1 posted 15 October 2024

90

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Theoretical and Computational Chemistry

Working Paper

The Free Energy Density of a Fluid and its Role in Solvation and Binding

Michael K. Gilson, Tom Kurtzman

Version 4 posted 27 February 2024

779

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Theoretical and Computational Chemistry

Working Paper

Actionable predictions of human pharmacokinetics at the drug design stage

Leonid Komissarov, Nenad Manevski, Katrin Groebke Zbinden, Torsten Schindler, Marinka Zitnik, Lisa Sach-Peltason

Version 1 posted 06 March 2024

594

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Biological and Medicinal Chemistry

Working Paper

De Novo Design of New Chemical Entities (NCEs) for SARS-CoV-2 Using Artificial Intelligence

Navneet Bung, Sowmya Ramaswamy Krishnan, Gopalakrishnan Bulusu, Arijit Roy

Version 2 posted 27 March 2020

2,547

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1

Citations

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

500

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Biological and Medicinal Chemistry

Working Paper

An Online Repository of Solvation Thermodynamic and Structural Maps of SARS-CoV-2 Targets

Brian Olson, Anthony Cruz, Lieyang Chen, Mossa Ghattas, Yeonji Ji, Kunhui Huang, Daniel J. McKay, Tom Kurtzman

Version 1 posted 13 May 2020

752

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Biological and Medicinal Chemistry

Working Paper

Molecular Recognition of SARS-CoV-2 Spike Glycoprotein: Quantum Chemical Hot Spot and Epitope Analyses

Chiduru Watanabe, Yoshio Okiyama, Shigenori Tanaka, Kaori Fukuzawa, Teruki Honma

Version 3 posted 27 November 2020

1,027

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2

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Biological and Medicinal Chemistry

Working Paper

Synthesis of Novel Selenocyanates and Evaluation of Their Effect in Cultured Mouse Neurons Submitted to Oxidative Stress

Tiago Elias Allievi Frizon, José H. Cararo, Sumbal Saba, Gustavo C. Dal-Pont, Monique Michels, Hugo de C. Braga, Tairine Pimentel, Felipe Dal-Pizzol, Samira Silva Valvassori, Jamal Rafique

Version 1 posted 07 May 2020

299

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Biological and Medicinal Chemistry

Working Paper

MM-PBSA and the Importance of the Dielectric Constant for Kinase Drug Design

Melanie Schneider, Gilles Labesse

Version 1 posted 09 December 2020

649

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1

Citations

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

1,037

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84 results in Drug design in Keywords: Drug design

How Do Microbial Metabolites Interact with Their Protein Targets?

The Free Energy Density of a Fluid and its Role in Solvation and Binding

Actionable predictions of human pharmacokinetics at the drug design stage

De Novo Design of New Chemical Entities (NCEs) for SARS-CoV-2 Using Artificial Intelligence

Cheminformatics Modeling of Closantel Analogues for Treating River Blindness

An Online Repository of Solvation Thermodynamic and Structural Maps of SARS-CoV-2 Targets

Molecular Recognition of SARS-CoV-2 Spike Glycoprotein: Quantum Chemical Hot Spot and Epitope Analyses

Synthesis of Novel Selenocyanates and Evaluation of Their Effect in Cultured Mouse Neurons Submitted to Oxidative Stress

MM-PBSA and the Importance of the Dielectric Constant for Kinase Drug Design

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

84 results in Keywords: Drug design