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

Author

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

Subjects
Chemical search, KNIME workflows, LLM, QSAR, Chemistry, QD1-999
Abstract

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
2023
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