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This curve is obtained by walking down a rank-ordered list of compounds (the X axis lists ranks of database molecules) and plotting on the Y axis the number of active molecules encountered so far.
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The k value obtained by KS test further confirmed the ranking of databases obtained by both the AUC based ranking and the KLSC value based ranking.
A ranked list of database images is then prepared on the basis of this latent topic features.
Data were summarized using descriptive statistics to obtain rank order of databases based on scope and completeness scores.
Molecules in the top few ranks of a sorted database are expected to be very similar to the biologically active query molecules in the training set and are thus assigned a higher probability of being active.
To support our AUC-based results for the ranking of VS databases, we further analyzed them using the KLSC score (Equation 2), which is based on the similarity between the correlation matrix of a test database and the KBD.
After database screening, the similarity scores of database compounds were ranked in descending order and the top 4941 hits (~1 % of database compounds) were selected as the search result of the query for further analysis.
Improvement in this case means higher enrichment of chemical compounds related to the query compound in the similarity ranking of a compound database.
Wong et al. [10] introduce transformations of database points and query points that enable a ranking of the database points with respect to their nearness to the query points suitable for k-nearest neighbor determination.
Recall of actives in the top-1% of the ranked WOMBAT database using the Bayesian WSUM inference network and Tanimoto searches.
Recall of actives in the top-1% of the ranked MDDR database using the Bayesian SUM inference network and Tanimoto searches.
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Justyna Jupowicz-Kozak
CEO of Professional Science Editing for Scientists @ prosciediting.com