Molecular Diversity and Drug Discovery

reportdraft_2 copyFor my second short project I have developed Theox, molecular diversity software, to aid the selection of synthetically viable molecules from a subset of diverse molecules. The selection of molecules for synthesis is currently based on synthetic intuition. The developed software indicates whether the selection is an adequate representation of the initial dataset, or whether molecular diversity has been compromised. Theox plots the distribution of diversity indices for 10,000 randomly generated subsets of the same size as the chosen subset. The diversity index of the chosen subset can then be compared to the distributions, to determine whether the molecular diversity of the chosen subset is sufficient. The figure shows the distribution of the Tanimoto diversity indices with the diversity index of the subset of molecules shown in green.

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