Tubulin Inhibitors: A Chemoinformatic Analysis Using Cell-Based Data
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Departamento de Química y Programa de Posgrado en Farmacología, Centro de Investigación y de Estudios Avanzados del Instituto Politécnico Nacional, Apartado 14-740, Mexico City 07000, Mexico
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DIFACQUIM Research Group, Department of Pharmacy, School of Chemistry, Universidad Nacional Autónoma de México, Mexico City 04510, Mexico
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Authors to whom correspondence should be addressed.
Academic Editor: Martin Vogt
Molecules 2021, 26(9), 2483; https://doi.org/10.3390/molecules26092483
Received: 14 March 2021
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Revised: 18 April 2021
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Accepted: 20 April 2021
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Published: 24 April 2021
(This article belongs to the Special Issue Advancing Cheminformatics—A Theme Issue in Honor of Professor Jürgen Bajorath)
Inhibiting the tubulin-microtubules (Tub-Mts) system is a classic and rational approach for treating different types of cancers. A large amount of data on inhibitors in the clinic supports Tub-Mts as a validated target. However, most of the inhibitors reported thus far have been developed around common chemical scaffolds covering a narrow region of the chemical space with limited innovation. This manuscript aims to discuss the first activity landscape and scaffold content analysis of an assembled and curated cell-based database of 851 Tub-Mts inhibitors with reported activity against five cancer cell lines and the Tub-Mts system. The structure–bioactivity relationships of the Tub-Mts system inhibitors were further explored using constellations plots. This recently developed methodology enables the rapid but quantitative assessment of analog series enriched with active compounds. The constellations plots identified promising analog series with high average biological activity that could be the starting points of new and more potent Tub-Mts inhibitors.
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Keywords:
activity landscape; analog series; chemical space; cell-based assays; chemoinformatics; drug discovery; constellation plots; microtubules; scaffold; structure–property relationships
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MDPI and ACS Style
López-López, E.; Cerda-García-Rojas, C.M.; Medina-Franco, J.L. Tubulin Inhibitors: A Chemoinformatic Analysis Using Cell-Based Data. Molecules 2021, 26, 2483. https://doi.org/10.3390/molecules26092483
AMA Style
López-López E, Cerda-García-Rojas CM, Medina-Franco JL. Tubulin Inhibitors: A Chemoinformatic Analysis Using Cell-Based Data. Molecules. 2021; 26(9):2483. https://doi.org/10.3390/molecules26092483
Chicago/Turabian StyleLópez-López, Edgar, Carlos M. Cerda-García-Rojas, and José L. Medina-Franco. 2021. "Tubulin Inhibitors: A Chemoinformatic Analysis Using Cell-Based Data" Molecules 26, no. 9: 2483. https://doi.org/10.3390/molecules26092483
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