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, 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.

binding

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

How do scientists utilize protein structural information to create therapeutic agents efficiently?

Structure-based drug design

Articles

A headshot of Denise Kirschner wearing a black turtleneck and yellow cardigan.

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A 3D rendering of a human body showing a lung, a granuloma, and a zoomed-in insert of bacteria. 

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Denise Kirschner developed an equation-based lung model of a fatal but forgotten infectious disease, revealing an unexpected role for math in drug discovery.

Calculating better tuberculosis treatments

News

Hands held up to a screen displaying hexagons containing pills, a doctor, a map, and other drug discovery scenes.   

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Researchers developed a continuously updated database to help computational models screen combinatorial drugs for evasive diseases. 

A new database helps predict effective drug combinations

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March 2025

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CN Bio

Discover how researchers leverage microphysiological systems in toxicology studies. &nbsp;

Harnessing liver-on-a-chip models for drug safety

Webinars

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Thermo Fisher Scientific

Learn how researchers can improve compliance and efficiency with advanced LIMS solutions.

Enhancing bioanalytical studies with centralized data management

Whitepaper

A 3D-rendered digital illustration of a molecular structure floating among red blood cells in a bloodstream environment.

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Takara Bio

By offering a rich source of insights into disease and drugs, metabolite biomarkers are at the forefront of therapeutic exploration.

computational model

Structure-based drug design

Calculating better tuberculosis treatments

A new database helps predict effective drug combinations

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Harnessing liver-on-a-chip models for drug safety

Enhancing bioanalytical studies with centralized data management

Explained: How are metabolite biomarkers improving drug discovery and development?

March 2025