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Biological and Medicinal Chemistry

Working Paper

Graph Neural Networks Bootstrapped for Synthetic Selection and Validation of Small Molecule Immunomodulators

Prageeth R. Wijewardhane, Krupal P. Jethava, Jonathan A Fine, Gaurav Chopra

Version 2 posted 18 October 2021

1,769

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Biological and Medicinal Chemistry

Working Paper

Medicinal Chemistry Database GDBMedChem

Mahendra Awale, Finton Sirockin, Nikolaus Stiefl, Jean-Louis Reymond

Version 1 posted 27 February 2019

881

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Biological and Medicinal Chemistry

Working Paper

Discovery of a Highly Potent and Selective Degrader Targeting Hematopoietic Prostaglandin D Synthase via in Silico Design

Hidetomo Yokoo, Norihito Shibata, Akinori Endo, Takahito Ito, Yuta Yanase, Yuki Murakami, Kiyonaga Fujii, Yasushi Saeki, Mikihiko Naito, Kosuke Aritake, Yosuke Demizu

Version 1 posted 09 June 2021

835

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Theoretical and Computational Chemistry

Working Paper

LigGPT: Molecular Generation using a Transformer-Decoder Model

Viraj Bagal, Rishal Aggarwal, P. K. Vinod, U. Deva Priyakumar

Version 1 posted 11 May 2021

3,794

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5

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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

491

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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

641

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1

Citations

Biological and Medicinal Chemistry

Working Paper

Prediction of SARS-CoV-2 Main Protease Inhibitors from Several Medicinal Plant Compounds by Drug Repurposing and Molecular Docking Approach.

Sayma Farabi, Nihar Ranjan Saha, Noushin Anika Khan, Md. Hasanuzzaman

Version 1 posted 08 June 2020

1,187

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1

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Theoretical and Computational Chemistry

Working Paper

Compilation of Potential Protein Targets for SARS-CoV-2: Preparation of Homology Model and Active Site Determination for Future Rational Antiviral Design

Sourav Pal, Dr. Arindam Talukdar

Version 1 posted 06 April 2020

1,377

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Biological and Medicinal Chemistry

Working Paper

COVID19 Approved Drug Repurposing: Pocket Similarity Approach

Mohamed Fadlalla

Version 1 posted 28 July 2020

600

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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

1,095

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83 results in drug design in Keywords: drug design

Graph Neural Networks Bootstrapped for Synthetic Selection and Validation of Small Molecule Immunomodulators

Medicinal Chemistry Database GDBMedChem

Discovery of a Highly Potent and Selective Degrader Targeting Hematopoietic Prostaglandin D Synthase via in Silico Design

LigGPT: Molecular Generation using a Transformer-Decoder Model

Cheminformatics Modeling of Closantel Analogues for Treating River Blindness

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

Prediction of SARS-CoV-2 Main Protease Inhibitors from Several Medicinal Plant Compounds by Drug Repurposing and Molecular Docking Approach.

Compilation of Potential Protein Targets for SARS-CoV-2: Preparation of Homology Model and Active Site Determination for Future Rational Antiviral Design

COVID19 Approved Drug Repurposing: Pocket Similarity Approach

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

83 results in Keywords: drug design