2026-143-9

Efficiency metrics in total synthesis

Vedoucí práce: M. Sc. Wim Dehaen, Ph.D.

Konzultant: -

Podstata a cíl práce

In natural products total synthesis, the aim is to synthesize complex chemical structures from simple, commercially available chemical structures using a minimum amount of chemical operations. The quality and efficiency of a total synthesis are often expressed using intuitive concepts such as “elegance” and “ideality”, and complexity increasing steps will be referred to using terms such as “key steps”, “strategic disconnection” and more. In order to assess this quantitatively, existing complexity and similarity metrics will be employed. The results can then be used to evaluate existing synthetic routes as well as offer guidance during retrosynthetic planning.

Náplň činnosti studenta

The student will familiarize themselves with related concepts from the total synthesis literature such as step count, ideality, atom efficiency, and more. The student will use the RDKit cheminformatics package to calculate and compare different complexity and complexity-like metrics. The student will apply existing similarity quantification approaches (such as fingerprint-based ones) specifically to chemical reaction data. The student will extract machine-readable natural product total synthesis trajectories from the open reaction database (ORD). The metrics from the preceding steps will be applied to chart the path between initial precursors and final product. Communication during the project will be conducted in English.

Doplňující informace

Místo řešení: Ústav informatiky a chemie (143)

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