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À propos de : A Distance Function for Retrieval of Active Molecules from Complex Chemical SpaceRepresentations        

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  • A Distance Function for Retrieval of Active Molecules from Complex Chemical SpaceRepresentations
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  • The concept of chemical space is of fundamental importance for chemoinformatics research. It is generallythought that high-dimensional space representations are too complex for the successful application of manycompound classification or virtual screening methods. Here, we show that a simple “activity-centered” distancefunction is capable of accurately detecting molecular similarity relationships in “raw” chemical spaces ofhigh dimensionality.
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