Outputs (4)

Artificial intelligence for small molecule anticancer drug discovery (2024)
Journal Article
Duo, L., Liu, Y., Ren, J., Tang, B., & Hirst, J. D. (2024). Artificial intelligence for small molecule anticancer drug discovery. Expert Opinion on Drug Discovery, https://doi.org/10.1080/17460441.2024.2367014

Introduction: The transition from conventional cytotoxic chemotherapy to targeted cancer therapy with small-molecule anticancer drugs has enhanced treatment outcomes. This approach, which now dominates cancer treatment, has several advantages. Despit... Read More about Artificial intelligence for small molecule anticancer drug discovery.

Solvent flashcards: a visualisation tool for sustainable chemistry. (2024)
Journal Article
Heeley, J., Boobier, S., & Hirst, J. D. (2024). Solvent flashcards: a visualisation tool for sustainable chemistry. Journal of Cheminformatics, 16(1), Article 60. https://doi.org/10.1186/s13321-024-00854-9

Selecting greener solvents during experiment design is imperative for greener chemistry. While many solvent selection guides are currently used in the pharmaceutical industry, these are often paper-based guides which can make it difficult to identify... Read More about Solvent flashcards: a visualisation tool for sustainable chemistry..

Discovery of novel SOS1 inhibitors using machine learning (2024)
Journal Article
Duo, L., Chen, Y., Liu, Q., Ma, Z., Farjudian, A., Yong Ho, W., …Tang, B. (2024). Discovery of novel SOS1 inhibitors using machine learning. RSC Medicinal Chemistry, 15(4), 1392-1403. https://doi.org/10.1039/D4MD00063C

Overactivation of the rat sarcoma virus (RAS) signaling is responsible for 30% of all human malignancies. Son of sevenless 1 (SOS1), a crucial node in the RAS signaling pathway, could modulate RAS activation, offering a promising therapeutic strategy... Read More about Discovery of novel SOS1 inhibitors using machine learning.

Applications of Quantum Chemistry in Biomimetic Syntheses of Polycyclic Furanocembrane Derivatives (2024)
Journal Article
Wang, D., Zhou, T., Ren, J., Hirst, J., Gao, Z., & Tang, B. (2024). Applications of Quantum Chemistry in Biomimetic Syntheses of Polycyclic Furanocembrane Derivatives. SYNLETT, https://doi.org/10.1055/a-2239-6577

This paper summarizes the guidance provided by quantum chemical calculations to the biomimetic syntheses of polycyclic marine furanocembrane derivatives. Polycyclic furanocembrane derivatives are a group of structurally complex and biologically impor... Read More about Applications of Quantum Chemistry in Biomimetic Syntheses of Polycyclic Furanocembrane Derivatives.