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Biological and Medicinal Chemistry

Working Paper

COVID-19 Repurposed Therapeutics Targeting the Viral Protease and Spike-protein:ACE2 Interface using MD-based Pharmacophore and Consensus Virtual Screening

Brady Garabato, Federico Falchi, Andrea Cavalli

Version 1 posted 08 May 2020

1,241

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2

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Biological and Medicinal Chemistry

Working Paper

One Molecular Fingerprint to Rule them All: Drugs, Biomolecules, and the Metabolome

Alice Capecchi, Daniel Probst, Jean-Louis Reymond

Version 1 posted 19 March 2020

1,210

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Theoretical and Computational Chemistry

Working Paper

Discovery of New Hydroxyethylamine Analogs Against 3CLpro Protein Target of SARS-CoV-2: Molecular Docking, Molecular Dynamics Simulation and Structure-Activity Relationship Studies

Sumit Kumar, Prem Prakash Sharma, Uma Shankar, Dhruv Kumar, Sanjeev K Joshi, Lindomar Pena, Ravi Durvasula, Amit Kumar, Prakasha Kempaiah, Poonam ., Brijesh Rathi

Version 1 posted 06 April 2020

1,182

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Theoretical and Computational Chemistry

Working Paper

Computational Design of Potent Inhibitors for SARS-CoV-2’s Main Protease

Abd Al-Aziz A. Abu-Saleh, Ibrahim Awad, Arpita Yadav, Raymond A. Poirier

Version 1 posted 25 June 2020

615

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Biological and Medicinal Chemistry

Working Paper

Structure-Based Virtual Screening and Molecular Dynamics of Phytochemicals Derived from Saudi Medicinal Plants to Identify Potential COVID-19 Therapeutics

MUBARAK ALAMRI, Ali Altharawi, Alhumaidi B. Alabbas, Manal A. Alossaimi, Safar M. Alqahtani

Version 1 posted 21 May 2020

1,390

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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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Theoretical and Computational Chemistry

Working Paper

Hidden Bias in the DUD-E Dataset Leads to Misleading Performance of Deep Learning in Structure-Based Virtual Screening

Lieyang Chen, Anthony Cruz, Steven Ramsey, Callum J. Dickson, José S. Duca, Viktor Hornak, David R. Koes, Tom Kurtzman

Version 1 posted 25 March 2019

1,356

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2

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Biological and Medicinal Chemistry

Working Paper

Selecting Machine-Learning Scoring Functions for Structure-Based Virtual Screening

Pedro Ballester

Version 1 posted 23 September 2020

901

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Theoretical and Computational Chemistry

Working Paper

Application of Bioactivity Profile Based Fingerprints for Building Machine Learning Models

Noé Sturm, Jiangming Sun, Yves Vandriessche, Andreas Mayr, Günter Klambauer, Lars-Anders Carlson, Ola Engkvist, Hongming Chen

Version 1 posted 15 August 2018

1,100

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Biological and Medicinal Chemistry

Working Paper

Multitarget, Selective Compound Design Yields Potent Inhibitors of a Kinetoplastid Pteridine Reductase 1

Ina Poehner, Antonio Quotadamo, Joanna Panecka-Hofman, Rosaria Luciani, Matteo Santucci, Pasquale Linciano, Giacomo Landi, Flavio Di Pisa, Lucia Dello Iacono, Cecilia Pozzi, Stefano Mangani, Sheraz Gul, Gesa Witt, Bernhard Ellinger, Maria Kuzikov, Nuno Santarem, Anabela Cordeiro-da-Silva, Maria Paola Costi, Alberto Venturelli, Rebecca Wade

Version 5 posted 04 May 2022

1,300

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1

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143 results in virtual screening in Keywords: virtual screening

COVID-19 Repurposed Therapeutics Targeting the Viral Protease and Spike-protein:ACE2 Interface using MD-based Pharmacophore and Consensus Virtual Screening

One Molecular Fingerprint to Rule them All: Drugs, Biomolecules, and the Metabolome

Discovery of New Hydroxyethylamine Analogs Against 3CLpro Protein Target of SARS-CoV-2: Molecular Docking, Molecular Dynamics Simulation and Structure-Activity Relationship Studies

Computational Design of Potent Inhibitors for SARS-CoV-2’s Main Protease

Structure-Based Virtual Screening and Molecular Dynamics of Phytochemicals Derived from Saudi Medicinal Plants to Identify Potential COVID-19 Therapeutics

Medicinal Chemistry Database GDBMedChem

Hidden Bias in the DUD-E Dataset Leads to Misleading Performance of Deep Learning in Structure-Based Virtual Screening

Selecting Machine-Learning Scoring Functions for Structure-Based Virtual Screening

Application of Bioactivity Profile Based Fingerprints for Building Machine Learning Models

Multitarget, Selective Compound Design Yields Potent Inhibitors of a Kinetoplastid Pteridine Reductase 1

143 results in Keywords: virtual screening