Summary
Medicinal and biomolecular chemistry encompasses the discovery, design, synthesis and characterisation of molecules that modulate biological targets for therapeutic or diagnostic purposes. It unites principles from organic synthesis, physical chemistry, structural biology and chemical biology to decode structure–activity relationships and to engineer ligands, proteins and nucleic acids with desired bioactivities. Key activities include high-throughput screening, quantitative structure–activity relationship (QSAR) modelling, molecular docking and dynamics to predict and optimise target engagement. Structural methods such as X-ray crystallography, cryo-electron microscopy and NMR spectroscopy reveal three-dimensional architectures of drug targets and guide rational ligand design. Complementary analytical techniques—mass spectrometry, chromatography and vibrational spectroscopy—support lead optimisation and biomarker discovery. Advances in biocatalysis and enzyme engineering exploit molecular simulation and machine-learning potentials to evolve catalysts for chemical synthesis and biotransformations. Concurrently, de novo protein design and peptide therapeutics leverage deep-learning algorithms to generate novel scaffolds for molecular recognition and self-assembly. Across these domains, integration of computational tools with experimental workflows accelerates the translation of fundamental insights into precision medicines, diagnostics and biotherapeutics.
Research from Nature Portfolio
A large-scale experimental framework has quantified folding stability for nearly one million single-residue variants of natural and designed mini-proteins in a single workflow. By linking cDNA display with proteolytic selection, researchers mapped thermodynamic stabilities and long-range energetic couplings, yielding an “atlas” of folding energetics that refines principles for scaffold engineering and stability-guided design of protein therapeutics.
Graph neural network-based algorithms now automate atomic model building in high-resolution cryo-EM maps. By integrating three-dimensional density features with sequence profiles, the approach produces protein and nucleotide models matching expert quality, removing a major bottleneck in structure determination and enabling rapid elucidation of challenging drug targets.
Globular dodecaborate clusters have been shown to act as superchaotropic anionic carriers for hydrophilic bioactive cargo. These inorganic clusters mediate cytosolic delivery of peptides, neurotransmitters and small-molecule drugs without membrane disruption, opening new avenues for intracellular transport of otherwise impermeable therapeutics.
Topic trend for the past 5 years
The graph below shows the article count in Nature Index journals for medicinal and biomolecular chemistry.
* The ‘Current Index’ represents data for a 12-month rolling window, the current window is 1 May 2025 - 30 April 2026.
Technical terms
cDNA display proteolysis: A high-throughput method linking protein variants to their encoding DNA and applying proteolytic selection to measure folding stability en masse.
Graph neural network: A machine-learning architecture that processes graph-structured data—such as atoms and bonds—to predict molecular properties or build atomic models in structural biology.
Cryo-electron microscopy map: A three-dimensional electron-density grid obtained by cryogenic electron microscopy, used for atomic model building of macromolecules.
Superchaotropic anion: A highly polarisable, weakly hydrated anion that facilitates membrane translocation of hydrophilic molecules without disrupting lipid bilayers.
De novo protein design: Computational strategy to generate novel amino-acid sequences predicted to fold into specified three-dimensional structures with desired functions.
Biocatalysis: Use of enzymes or whole cells to perform chemical transformations with high regio- and stereoselectivity under mild conditions.
Notable articles in medicinal and biomolecular chemistry
- Mega-scale experimental analysis of protein folding stability in biology and design. Nature (2023).
- Automated model building and protein identification in cryo-EM maps. Nature (2024).
- Boron clusters as broadband membrane carriers. Nature (2022).
- De novo protein design—From new structures to programmable functions. Cell (2024).
About these summaries
This Nature Research Intelligence Topic summary is created with the cited references and a large language model. We take care to ground generated text with facts, and have systems in place to gain human feedback on the overall quality of the process in line with our AI principles. We strive to create accurate and useful summaries for people unfamiliar with the research topic and that supports this goal. These pages are a beta release and will be updated as we learn how best to help people gain value from a research topic summary.
Research
Position of Medicinal and Biomolecular Chemistry in Nature Index by Count
Leading institutions
| Institution | Count | Share |
|---|---|---|
| Chinese Academy of Sciences (CAS) | 84 | 25.74 |
| University of Chinese Academy of Sciences (UCAS) | 48 | 12.64 |
| Harvard University | 29 | 11.48 |
| Max Planck Society | 30 | 11.2 |
| Peking University (PKU) | 37 | 11.07 |
| Shanghai Jiao Tong University (SJTU) | 29 | 11.06 |
| University of Michigan (U-M) | 18 | 11.03 |
| National Institutes of Health (NIH) | 20 | 10.9 |
| Washington University in St. Louis (WUSTL) | 27 | 10.85 |
| Tsinghua University | 33 | 8.79 |
Leading countries/territories
| Countries/territories | Count | Share |
|---|---|---|
| United States of America (USA) | 411 | 330.57 |
| China | 294 | 257.82 |
| Germany | 117 | 64.37 |
| United Kingdom (UK) | 93 | 47.37 |
| Japan | 64 | 40.3 |
| Netherlands | 50 | 28.44 |
| France | 45 | 24.89 |
| India | 30 | 22.13 |
| Canada | 36 | 17.83 |
| Switzerland | 34 | 15.26 |
Collaboration
Top 5 leading collaborators in Medicinal and Biomolecular Chemistry
Collaborating institutions
Note: Hover over the bars to view details about each institution's Share.
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