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Biological and Medicinal Chemistry

Working Paper

Identification of a Potent Inhibitor Targeting the Spike Protein of Pandemic Human Coronavirus, SARS-CoV-2 by Computational Methods

SRUTHI UNNI, Snehal Aouti, Padmanabhan Balasundaram

Version 1 posted 27 April 2020

1,485

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5

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Theoretical and Computational Chemistry

Working Paper

MF-PCBA: Multi-fidelity high-throughput screening benchmarks for drug discovery and machine learning

David Buterez, Jon Paul Janet, Steven J. Kiddle, Pietro Liò

Version 1 posted 14 November 2022

571

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Theoretical and Computational Chemistry

Working Paper

Transfer learning with graph neural networks for improved molecular property prediction in the multi-fidelity setting

David Buterez, Jon Paul Janet, Steven Kiddle, Dino Oglic, Pietro Liò

Version 3 posted 19 January 2024

1,842

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Biological and Medicinal Chemistry

Working Paper

Opening up Connectivity Between Documents, Structures and Bioactivity

Christopher Southan

Version 1 posted 20 November 2019

459

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Theoretical and Computational Chemistry

Working Paper

TeachOpenCADD 2021: Open Source and FAIR Python Pipelines to Assist in Structural Bioinformatics and Cheminformatics Research

Dominique Sydow, Jaime Rodríguez-Guerra, Talia B. Kimber, David Schaller, Corey J. Taylor, Yonghui Chen, Mareike Leja, Sakshi Misra, Michele Wichmann, Armin Ariamajd, Andrea Volkamer

Version 1 posted 13 December 2021

754

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Earth, Space, and Environmental Chemistry

Working Paper

PubChemLite plus Collision Cross Section (CCS) values for enhanced interpretation of non-target environmental data

Anjana Elapavalore, Dylan Ross, Valentin Groues, Dagny Aurich, Allison Krinsky, Sunghwan Kim, Paul Thiessen, Jian Zhang, James Dodds, Erin Baker, Evan Bolton, Libin Xu, Emma Schymanski

Version 1 posted 22 November 2024

217

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Earth, Space, and Environmental Chemistry

Working Paper

Revealing Chemical Trends: Insights from Data-Driven Visualisation and Patent Analysis in Exposomics Research

Dagny Aurich, Emma Schymanski, Flavio de Jesus Matias, Paul Thiessen, Jun Pang

Version 2 posted 21 August 2024

278

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7 results in PubChem in Keywords: PubChem

Identification of a Potent Inhibitor Targeting the Spike Protein of Pandemic Human Coronavirus, SARS-CoV-2 by Computational Methods

MF-PCBA: Multi-fidelity high-throughput screening benchmarks for drug discovery and machine learning

Transfer learning with graph neural networks for improved molecular property prediction in the multi-fidelity setting

Opening up Connectivity Between Documents, Structures and Bioactivity

TeachOpenCADD 2021: Open Source and FAIR Python Pipelines to Assist in Structural Bioinformatics and Cheminformatics Research

PubChemLite plus Collision Cross Section (CCS) values for enhanced interpretation of non-target environmental data

Revealing Chemical Trends: Insights from Data-Driven Visualisation and Patent Analysis in Exposomics Research

7 results in Keywords: PubChem