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Key

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  • Large molecule size

  • Excessive rotatable bonds

Approach:The approach is try

  1. Try numerous size filtering strategies for molecule size that try to preserve chemical diversity and measure # of molecules and conformers.

  2. If

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  1. #1 is not successful, move onto rotatable bond filtering.

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  1. if #1 & #2 are not successful, move onto Fragmentation.

Experimental notes:

Clustering method: DBSCAN eps = 0.3, min_samples = 4

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