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June 24, 2025

Query Features for Substructure and Similarity Searching

This post offers a concise look at query features, a powerful and practical concept boosting substructure and similarity searching in cheminformatics. It uses a chemist’s intuition to explain how to build substructure queries that include detailed structural information. This can cover everything from stereo centers and exclude groups to variable ring sizes and atomic chain configurations, and more. This concept is implemented in the free and open-source cheminformatics platform DataWarrior.

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May 8, 2025

Join us at the ACS MEDI-EFMC meeting in Chicago next week!

Do you want to know how efficient hit expansion and scaffold hopping in ultra-large combinatorial spaces using Pharos3D within DataWarrior can provide you with novel trajectories for your drug discovery endeavors?

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