Questions tagged [qsar]

Quantitative structure–activity relationship (QSAR) is a regression technique to predict the properties, activity, and reactivity of unknown molecules based on molecules where these are known.

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1answer
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Software to generate compound library

I'm trying to perform a QSPR research and for it I need to generate a library of compounds. Now I'm using a plugin for MarvinSkectch for enumerating Markush structures but it doesn't work properly (...
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Computational tool for identification of activity cliff

Activity cliffs are defined as pairs of similar compounds with substantial differences in activity (Molecular Diversity, 19, 1021–1035 (2015)). Are there computational tools for the identification of ...