Medicinal / Pharmaceutical Chemistry
Introduction
Medicinal chemistry is a chemistry-based, strongly interdisciplinary discipline. It deals with the discovery, development, identification, and synthesis of biologically active compounds, the interpretation of their mechanism of action at the molecular level, and the metabolism of the active compounds. The interactions of active compounds with their biological target(s) are analysed in silico (chemoinformatics), in vitro, and in vivo to determine selectivity and potential in terms of their therapeutic efficacy and safety. Medicinal chemists prepare and/or select suitable compounds for biological evaluation that, if found to be active, could serve as lead compounds. Chemical modifications to optimise these leads ideally result in promising candidates for preclinical studies in drug development, potentially followed by clinical studies.
Data Types
The most common types of data in pharmaceutical/medicinal chemistry can be divided into three categories: synthesis data, analytical data, and (bio)assay data. While the first two types of data (synthesis and analytical data) play a role in broad areas of chemistry, (bio)assay data, which is used to investigate the biological activity of a substance, is a particular feature of pharmaceutical/medicinal chemistry.
ELNs and Other Tools
To meet the requirements for FAIR data management, electronic lab notebooks (ELNs) are particularly useful as they can take over many documentation tasks for researchers. The ELN-Finder offers a selection of pharmacy-specific ELNs. How to choose the right ELN for the research group can be read here.
Loading...For the planning of research data management and the creation of data management plans, tools such as RDMO and DMP-Online are suitable. Many universities have their own instances of one of these solutions.
Publishing Data
Publishing research data is important to allow other researchers to reuse it. To reach as many researchers as possible, choosing the right repository can be crucial (check the Choose a Repository article for more information).
For synthesis data and analytical data, specific repositories such as Chemotion Repository (synthesis data), MassBankEU (mass spectra), or nmrXiv (for NMR data) are recommended. For the third category of data ((bio)assay data), no optimal repository is currently known, so the generic repository RADAR4Chem is recommended.
Challenges
Compared to many other areas of chemistry, pharmaceutical/medicinal chemistry often involves highly application-oriented research that can lead to patents and product developments. Therefore, the electronic lab notebooks used must meet higher standards in the area of audit trails. This must be considered from the outset when selecting the tools to be used. Additionally, this can lead to special requirements for publishing research data.
The diversity of data formats and analytical methods used also poses a challenge for good research data management (RDM). This is particularly true when laboratory/analytical instruments are used that can no longer be integrated into a network or can only be integrated via detours due to their software.
NFDI4Chem is happy to assist with these challenges, and you can contact us anytime through the Helpdesk.