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Comparing Massively-Multitask Regression Algorithms for Drug Discovery

Eric Martin, Xiang-Wei Zhu, Patrick Riley, Steven Kearnes, Ekaterina A Sosnina, Li Tian, Zijian Wang, Ying Wei, Thomas M Whitehead, Gareth J Conduit, Matthew D Segall

Version 2 posted 14 March 2025

125

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Physical Chemistry

Working Paper

Discovery of a Dual-Target Natural Compound for Rheumatoid Arthritis: High-Throughput Screening and Molecular Dynamics of a COX-2/JAK1 Inhibitor

Dhrubajyoti Maji

Version 1 posted 25 March 2025

36

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Theoretical and Computational Chemistry

Working Paper

Rapid Identification of Potential Inhibitors of SARS-CoV-2 Main Protease by Deep Docking of 1.3 Billion Compounds

Anh-Tien Ton, Francesco Gentile, Michael Hsing, Fuqiang Ban, Artem Cherkasov

Version 1 posted 19 February 2020

2,745

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7

Citations

Theoretical and Computational Chemistry

Working Paper

Simultaneous Optimization of Donor/acceptor Pairs and Device Specifications for Non-Fullerene Organic Solar Cells Using a QSPR Model with Morphological Descriptors

Yaping Wen, Bohan Yan, Theophile Gaudin, Jing Ma, Haibo Ma

Version 1 posted 07 April 2021

356

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Theoretical and Computational Chemistry

Working Paper

Fast Identification of Possible Drug Treatment of Coronavirus Disease -19 (COVID-19) Through Computational Drug Repurposing Study

Junmei Wang

Version 1 posted 21 February 2020

5,007

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13

Citations

Biological and Medicinal Chemistry

Working Paper

High Throughput in Silico Identification of Novel Phytochemical Inhibitors for the Master Regulator of Inflammation (TNFα)

Pratap Kumar Parida, Dipak Paul, Debamitra Chakravorty

Version 2 posted 16 March 2021

656

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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

1,245

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Theoretical and Computational Chemistry

Working Paper

Virtual Screening of Leishmanial Pyridoxal Kinase Enzyme Inhibitors by Repurposed Anti-Trypanosomal Libraries Reveals Two Core Scaffolds

Sanad Alfadhel

Version 1 posted 13 October 2020

533

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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

663

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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

958

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Refine Search

152 results in Virtual Screening in Keywords: Virtual Screening

Comparing Massively-Multitask Regression Algorithms for Drug Discovery

Discovery of a Dual-Target Natural Compound for Rheumatoid Arthritis: High-Throughput Screening and Molecular Dynamics of a COX-2/JAK1 Inhibitor

Rapid Identification of Potential Inhibitors of SARS-CoV-2 Main Protease by Deep Docking of 1.3 Billion Compounds

Simultaneous Optimization of Donor/acceptor Pairs and Device Specifications for Non-Fullerene Organic Solar Cells Using a QSPR Model with Morphological Descriptors

Fast Identification of Possible Drug Treatment of Coronavirus Disease -19 (COVID-19) Through Computational Drug Repurposing Study

High Throughput in Silico Identification of Novel Phytochemical Inhibitors for the Master Regulator of Inflammation (TNFα)

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

Virtual Screening of Leishmanial Pyridoxal Kinase Enzyme Inhibitors by Repurposed Anti-Trypanosomal Libraries Reveals Two Core Scaffolds

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

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

152 results in Keywords: Virtual Screening