Trends in Medicinal Chemistry: KNIME Workflows, QSAR Models, LLMs and Chemical Search Strategies

Seyedeh Maryam Salehi; Melchor Sanchez-Martinez; Kristina Goncharenko; Natalja Kurbatova

doi:10.2533/chimia.2023.786

CHIMIA (Nov 2023)

Trends in Medicinal Chemistry: KNIME Workflows, QSAR Models, LLMs and Chemical Search Strategies

Seyedeh Maryam Salehi,
Melchor Sanchez-Martinez,
Kristina Goncharenko,
Natalja Kurbatova

Affiliations

Seyedeh Maryam Salehi: Zifo Technologies Ltd, St Alban-Anlage 66, CH-4052, Basel
Melchor Sanchez-Martinez: Zifo Technologies Ltd., St Alban-Anlage 66, CH-4052 Basel
Kristina Goncharenko: Zifo Technologies Ltd., St Alban-Anlage 66, CH-4052 Basel
Natalja Kurbatova: Zifo Technologies Ltd., St Alban-Anlage 66, CH-4052 Basel

DOI: https://doi.org/10.2533/chimia.2023.786
Journal volume & issue: Vol. 77, no. 11

Abstract

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Through a lens encompassing KNIME workflows, QSAR models, LLMs, and chemical substructure search strategies, the article navigates the essential considerations driving innovation and progress in industrial cheminformatics for medicinal chemistry and drug discovery.

Published in CHIMIA

ISSN: 0009-4293 (Print); 2673-2424 (Online)
Publisher: Swiss Chemical Society
Country of publisher: Switzerland
LCC subjects: Science: Chemistry
Website: http://chimia.ch

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Abstract

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