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

Medicinal Chemistry and Chemical Biology Highlights

Authors

  • 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

Keywords:

Chemical search, KNIME workflows, LLM, QSAR

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.

CHIMIA Vol. 77 No. 11 (2023): Chemistry & Soil

Downloads

Published

2023-11-29

How to Cite

[1]
S. M. Salehi, M. Sanchez-Martinez, K. Goncharenko, N. Kurbatova, Chimia 2023, 77, 786, DOI: 10.2533/chimia.2023.786.

Issue

Vol. 77 No. 11 (2023): Chemistry & Soil

Section

Columns, Conference Reports

Categories

License

Copyright (c) 2023 Swiss Chemical Society

Creative Commons License

This work is licensed under a Creative Commons Attribution 4.0 International License.