2025-143-1

Bio-isosteric pairs in the ChEMBL database

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

Konzultant: -

Podstata a cíl práce

The bio-isosteric concept is a foundational principle of molecular design. This concept suggests molecular substitutions that have an increased chance to retain the biological activity of the parent compound, due to their similar spatial or electronic properties. Using well-known examples of bio-isosteric replacements from the medicinal chemistry literature, the ChEMBL bio-activity database will be scanned for molecular pairs with bio-isosteric replacements and the effect of the will be substitution quantified. This will allow the quantitative comparison of the scope and power of different bio-isosteric replacements and guide molecular design and optimization.

Náplň činnosti studenta

1. Literature search about common bio-isosteric replacements in the medicinal chemistry literature and how this concept is applied in practice 2. Making a selection of bio-isosteric replacements found in the literature and expressing them using SMARTS 3. Querying the ChEMBL database for molecular structures and developing a way to search for the presence of pairs of ChEMBL molecules involving the selected bio-isosteric transformations. 4. Retrieving bio-activity data deposited in ChEMBL to assess the success rate of the transformations 5. Quantitatively assessing and comparing the efficacy of the selected transformations.

Doplňující informace

Místo řešení: Ústav informatiky a chemie (143)

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