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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

Citations

Biological and Medicinal Chemistry

Working Paper

Theoretical Study of the anti-NCP Molecular Mechanism of Traditional Chinese Medicine Lianhua-Qingwen Formula (LQF)

Chenghao Ye, Meina Gao, Wangqiang Lin, Kunqian Yu, Peng Li, Guanghui Chen

Version 1 posted 23 March 2020

3,171

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2

Citations

Biological and Medicinal Chemistry

Working Paper

The Second CACHE Challenge - Targeting the RNA-Binding Pocket of the SARS-CoV2 Nonstructural Protein 13 via a consensus-scoring method and FITTED templated docking.

Anita K. Nivedha, Mihai Burai-Patrascu, Ophélie Rostaing, Prakash Chukka, Bimaldeep Singh, Matej Janezic, Antoine Moitessier, Nicolas Moitessier, Joshua Pottel

Version 1 posted 01 March 2023

299

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Biological and Medicinal Chemistry

Working Paper

The Third CACHE Challenge – Finding Ligands Targeting the Macrodomain of SARS-CoV-2 NSP3 Using AI-inspired and Knowledge-Based Approaches.

Suneel Kumar B.V.S, Ophélie Rostaing, Mihai Burai-Patrascu, Matej Janezic, Antoine Moitessier, Joshua Pottel, Nicolas Moitessier

Version 1 posted 12 February 2024

248

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Theoretical and Computational Chemistry

Working Paper

A Mechanism to Open Academic Chemistry to High-Throughput Virtual Screening

Corentin Bedart, Grace Shimokura, Frederick G West, Tabitha E Wood, Robert A Batey, John J Irwin, Matthieu Schapira

Version 1 posted 08 December 2023

395

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Organic Chemistry

Working Paper

Sanitize It Yourself: Web-based molecular sanitization for machine-generated chemical structures

Naruki Yoshikawa, Kentaro Rikimaru, Kazuki Yamamoto

Version 2 posted 13 December 2021

814

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Biological and Medicinal Chemistry

Working Paper

The First CACHE Challenge – Testing Diverse Virtual Screening Scoring Methods to Identify Potential LRRK2 Binders

Mihai Burai-Patrascu, Anita K. Nivedha, Ophélie Rostaing, Prakash Chukka, Antoine Moitessier, Nicolas Moitessier, Josh Pottel

Version 3 posted 07 March 2024

891

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Biological and Medicinal Chemistry

Working Paper

Computational Drug Simulation: A Step to the Possible Cure of COVID-19

Kumar Sharp, Dr. Shubhangi Dange

Version 2 posted 27 April 2020

1,544

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Theoretical and Computational Chemistry

Working Paper

Endless Data for Drug Discovery Pipeline Validation for Free – Computational Chemistry’s Gift

Stefan Ivanov

Version 2 posted 28 October 2024

138

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9 results in CADD in Keywords: CADD

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

Theoretical Study of the anti-NCP Molecular Mechanism of Traditional Chinese Medicine Lianhua-Qingwen Formula (LQF)

The Second CACHE Challenge - Targeting the RNA-Binding Pocket of the SARS-CoV2 Nonstructural Protein 13 via a consensus-scoring method and FITTED templated docking.

The Third CACHE Challenge – Finding Ligands Targeting the Macrodomain of SARS-CoV-2 NSP3 Using AI-inspired and Knowledge-Based Approaches.

A Mechanism to Open Academic Chemistry to High-Throughput Virtual Screening

Sanitize It Yourself: Web-based molecular sanitization for machine-generated chemical structures

The First CACHE Challenge – Testing Diverse Virtual Screening Scoring Methods to Identify Potential LRRK2 Binders

Computational Drug Simulation: A Step to the Possible Cure of COVID-19

Endless Data for Drug Discovery Pipeline Validation for Free – Computational Chemistry’s Gift

9 results in Keywords: CADD