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Chemistry

Working Paper

Docking Adenosine Receptor Ligands to SARS-CoV2 mRNA Cap 2’-O-Methyltransferase

David Snyder, Shweta Mehta

Version 2 posted 25 June 2020

1,247

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Chemistry

Working Paper

D3R Grand Challenge 4: Blind Prediction of Protein-Ligand Poses, Affinity Rankings, and Relative Binding Free Energies

conor parks, Zied Gaieb, Michael Chiu, Huanwang Yang, Chenghua Shao, W. Patrick Walters, Johanna M. Jansen, Georgia McGaughey, Richard A. Lewis, Scott D. Bembenek, Michael K. Ameriks, Tara Mirzadegan, Stephen K. Burley, Rommie Amaro, Michael Gilson

Version 1 posted 19 December 2019

1,177

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Chemistry

Working Paper

PROTEIN-NUCLEIC ACID INTERFACE (PNAI) INHIBITOR DRUG MOLECULES FOR SARS-COV-2

Hamdullah Khadim Sheikh, Tanzila Arshad, Zainab Sher Mohammad, Iqra Arshad, Mohtasheemul Hassan

Version 1 posted 25 March 2020

894

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Chemistry

Working Paper

Natural Products-based drug design from Bahia Semi-Arid region against SARS-CoV-2 Mpro (3Clpro)

Rai Silva, Humberto Freitas, Njogu Kimani, Cleydson Santos, Samuel Silva da Pita

Version 1 posted 19 August 2021

540

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Chemistry

Working Paper

Characterization of the Binding Poses of Classical and Photoswitchable Psychedelics Interacting with 5-HT2AR

Vito Palmisano, Claudio Agnorelli, David Erritzoe, Andrea Fagiolini, Shirin Faraji, Juan Jose Nogueira

Version 1 posted 08 February 2023

558

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Chemistry

Working Paper

Discovery of Potential GSK-3β Allosteric Modulators for Alzheimer’s Disease

Guilherme Martins Silva, Vinicius Medeiros Alves, Suzane Quintana Gomes, Joshua Earl Hochuli, Eugene Muratov, Alexander Tropsha, Carlos Henrique Tomich Paula Silva

Version 1 posted 23 March 2023

574

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1

Citations

Chemistry

Working Paper

Cosolvent and Dynamic Effects in Binding Pocket Search by Docking Simulations

P. Bernát Szabó, Francesc Sabanés Zariquiey, Juan José Nogueira

Version 1 posted 30 July 2021

349

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Chemistry

Working Paper

Graph neural networks and molecular docking as two complementary approaches for virtual screening: a case study on Cruzain

Adriano Martin Luchi, José Leonardo Gomez Chávez, Roxana Noelia Villafañe, Germán Andrés Conti, Ernesto Rafael Pérez, Emilio Angelina, Nélida María Peruchena

Version 1 posted 21 December 2022

412

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1

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Chemistry

Working Paper

Comprehensive Evaluation of End-Point Free Energy Techniques in Carboxylated-Pillar[6]arene Host-guest Binding: II. Regression and Dielectric Constant

Xiao Liu, Lei Zheng, Yalong Cong, Zhihao Gong, Zhixiang Yin, John Zhang, Zhirong Liu, Zhaoxi Sun

Version 1 posted 26 August 2022

323

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Chemistry

Working Paper

Machine Learning-Augmented Docking. 1. CYP inhibition prediction

Benjamin Weiser, Jérôme Genzling, Mihai Burai Patrascu, Ophélie Rostaing, Nicolas Moitessier

Version 2 posted 19 September 2023

430

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106 results in Docking in Keywords: Docking

Docking Adenosine Receptor Ligands to SARS-CoV2 mRNA Cap 2’-O-Methyltransferase

D3R Grand Challenge 4: Blind Prediction of Protein-Ligand Poses, Affinity Rankings, and Relative Binding Free Energies

PROTEIN-NUCLEIC ACID INTERFACE (PNAI) INHIBITOR DRUG MOLECULES FOR SARS-COV-2

Natural Products-based drug design from Bahia Semi-Arid region against SARS-CoV-2 Mpro (3Clpro)

Characterization of the Binding Poses of Classical and Photoswitchable Psychedelics Interacting with 5-HT2AR

Discovery of Potential GSK-3β Allosteric Modulators for Alzheimer’s Disease

Cosolvent and Dynamic Effects in Binding Pocket Search by Docking Simulations

Graph neural networks and molecular docking as two complementary approaches for virtual screening: a case study on Cruzain

Comprehensive Evaluation of End-Point Free Energy Techniques in Carboxylated-Pillar[6]arene Host-guest Binding: II. Regression and Dielectric Constant

Machine Learning-Augmented Docking. 1. CYP inhibition prediction

106 results in Keywords: Docking