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Therefore, a rapid and effectively computational method is required for prediction of anticancer activity of chemical compounds. Then, a hybrid score was calculated to measure the similarity between the query and the active compounds. All of the datasets are from NCI-60 Developmental Therapeutics Program (DTP) project ( Shoemaker, 2006).

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A query with 1–20 compounds requires ∼35 s, whereas a query with 1000 compounds only requires ∼4 min. In the past decades, tens of millions of chemical compounds have been deposited in the public database ( Wang et al. That is of course, if you're a fan of musical groups and artists like Outkast, Coldplay, The Beatles, and Kanye West. Four non-hybrid methods (including Daylight Tanimoto coefficient, RFW_TC, Tanimoto Kernel and MinMax kernel) and six hybrid methods were used to test the performance of the CDRUG (Part V of Supplementary Material). The whole reason I chose that specific album for the Jay-Z rug is not actually because it's my favorite Jay-Z album to listen to from top to bottom,” he said.

If you are using a mobile device the navigation frame will be replaced by a button above the topic frame. Finally, for each query chemical compounds, the maximum HSCORE between the query and the active dataset (8565 compounds) was calculated. The results are categorized as highly possible, possible and less possible depending on the P-value, and they are coloured by green, black and grey, respectively ( Fig. For example, if you ever owned Lil Kim's 1996 album "Hard Core," you may remember that the CD came in a bright pink hue.

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KMM = MinMax kernel; KTC = Tanimoto kernel; DTC = Daylight Tanimoto coefficient; RFW_TC = relative frequency-weighted Tanimoto coefficient. The active dataset consists of 8565 anticancer compounds, whereas the inactive dataset includes 9804 compounds. F active (i) and F inactive (i) are the frequency of ith fingerprint in the active and inactive compounds, respectively.where RFW_TC(m,n) is the relative frequency-weighted Tanimoto coefficient between two compounds ( m and n).