Illustration of the four levels of protein structure, including primary, secondary, tertiary, and quaternary structure

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A 3D rendering showing a drug molecule bound to a protein, symbolic of structure-based protein design.

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A 3D rendering showing a drug molecule bound to a protein, with the protein depicted as a cartoon model and the drug as a ball-and-stick model

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A flowchart illustrating the overall approach to computational protein structure prediction, starting with a protein sequence and progressing through multiple sequence alignment, database searching, secondary structure prediction, protein threading, homology modeling, and  Ab initio modeling to generate a 3D protein model, with steps varying based on the presence of homologs in the PDB and prediction results.

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The cryo-EM structure of a protein is depicted in ribbon and surface representations, with different colors highlighting individual domains within the structures.

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A cartoon representation of a protein binding to a small molecule at the protein’s binding site 

An image of protein crystals used for X-ray crystallography

A cartoon representation of a zinc finger motif of proteins

Learn how <strong id="isPasted">structure-based drug design</strong> uses a protein&#39;s 3D structure to create precisely targeted medicines. Explore the key techniques, from X-ray crystallography to AI-powered modeling.

The power of structure-based drug design

Articles

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December 2025

Illustration of multiple three-dimensional patient-derived organoids suspended against a dark blue background, representing tumor models used in precision oncology research.

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MilliporeSigma

By combining organoid biology with precision automation, researchers developed a miniaturized organoid screening platform that could help speed personalized cancer treatment testing.

Miniaturizing patient-derived organoid screening for precision oncology

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Merck KGaA

3D illustration of a membrane protein embedded within a lipid nanodisc, representing a native-like environment used for membrane protein stabilization and characterization.

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Refeyn

Mass photometry supports membrane protein characterization by providing rapid insights into sample composition, purity, and molecular assembly.

NMR spectroscopy

The power of structure-based drug design

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December 2025