Sammanfattning
In this thesis, three databases are presented that are connected to web servers. The IDAAPM database integrates approved drugs and associated properties such as molecular descriptors, ADMET, adverse effects, biological targets, and bioactivities (Publication I). Its successor DrugMapper expands the data content to investigational drugs and contains more than 10,000 entries. It displays a major reorganization of the underlying data and major add-ons to the web interface (Publication II). DrugMapper allows users to visualize integrated compound data such as molecular structures, targets, adverse effects, and clinical trials. The search interface allows advanced searches by chemical similarity, using target sequence, target classification level, mechanism of action, and adverse effects. Additionally, knowledge graphs can be generated for in-depth analysis. ChembioMapper (Publication V) was developed to analyse congeneric series produced by medicinal chemists together with biological activity and structural target data. The web server allows the navigation of thousands of congeneric series, exploring their Maximum Common Substructures and associated R-groups. Other databases are also used for two applications: computational analysis work is presented on the ChEMBL database to understand the target co-testing utilizing four major medicinal journals’ data from the ChEMBL database (Publication IV). Compounds active against gram-negative and positive bacteria are analysed with respect to their chemical space as well as similarity to hit compounds (Publication III).
Originalspråk | engelska |
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Handledare |
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Utgivningsort | Vantaa |
Förlag | |
Tryckta ISBN | 978-951-51-8822-2 |
Elektroniska ISBN | 978-951-51-8822-9 |
Status | Publicerad - 20 jan. 2023 |
MoE-publikationstyp | G5 Doktorsavhandling (artikel) |
Vetenskapsgrenar
- 317 Farmaci
- 113 Data- och informationsvetenskap