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Biological and Medicinal Chemistry

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Chemical Education

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Theoretical and Computational Chemistry

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PubChem

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5 results in Keywords: PubChem

Biological and Medicinal Chemistry

Opening up Connectivity Between Documents, Structures and Bioactivity

Christopher Southan

Version 1 posted 20 November 2019

435

Downloads

Theoretical and Computational Chemistry

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

708

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Biological and Medicinal Chemistry

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

1,433

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5

Citations

Theoretical and Computational Chemistry

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

1,631

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Theoretical and Computational Chemistry

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

518

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