Medicinal / Pharmaceutical Chemistry

Introduction

Medicinal chemistry is an interdisciplinary field focused on discovering, developing, identifying, and synthesising biologically active compounds. It studies their molecular mechanisms, metabolism, and interactions with biological targets using in silico (chemoinformatics), in vitro, and in vivo methods to assess selectivity, efficacy, and safety. Promising active compounds are optimised into lead structures that can advance to preclinical and clinical drug development.

Data Types

Data in pharmaceutical/medicinal chemistry can be grouped into three main categories: synthesis data, analytical data, and (bio)assay data. While synthesis and analytical data are common across chemistry, (bio)assay data for evaluating biological activity is particularly central to this field.

ELNs and Other Tools

For effective data management, tools should be selected at project or group level based on workflows. Because workflows are often method-specific, usage guidelines and metadata templates should be defined and documented in a data management plan (DMP). NFDI4Chem provides an RDMO template tailored to chemistry.

For FAIR data management, electronic lab notebooks (ELNs) are especially useful for structured documentation. The ELN-Finder lists pharmacy-specific options, and guidance on selecting an ELN is available here.

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For RDM planning and creating DMPs, tools such as RDMO and DMP-Online are suitable; many universities provide local instances.

Publishing Data

Publishing research data enables reuse by other researchers. Choosing an appropriate repository is crucial; see Choose a Repository for guidance.

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 with many other chemistry domains, pharmaceutical/medicinal chemistry is often application-oriented and may lead to patents and product development. ELNs therefore need robust audit trails, which should be considered early during tool selection and data-publication planning.

Diverse data formats and analytical methods also challenge good research data management (RDM), especially when legacy instruments cannot be integrated into networks or only via workarounds.

NFDI4Chem is happy to assist with these challenges, and you can contact us anytime through the helpdesk.