Activity classes

The taxanes (e.g., paclitaxel and docetaxel) are a newer class of agents that rival the anthracyclines in their activity in metastatic breast cancer, becoming (arguably) the most active class of chemotherapy for this disease. 

There are five classes of injection wells (Class I through V). Class I disposal wells are used for the disposal of industrial and hazardous waste streams, and may also be subject to certain RCRA, Subtitle C hazardous waste management regulations. Class II wells are defined as those wells used in conjunction with oil and gas production activities. Class III wells are defined as those wells that inject fluids ... 

Table 1 MDDR Activity Classes used in this Study. MPS is the mean pair-wise similarity, computed using the Tanimoto coefficient and Unity 2D fingerprints, averaged over all of the molecules in an activity class.

Table 5 Ten MDDR Activity Classes selected as having (a) the Lowest Average MRS Scores, and hence as being the most diverse for virtual screening experiments (b) Medium Average MRS Scores, and hence as being of medium diversity for virtual screening experiments (c) the Highest Average MRS Scores, and hence as being the least diverse for virtual screening experiments.

Figure 1. Comparison of the average recall at 5% obtained with group fusion (GF) and similarity searching (SS) using the ECFP 4 descriptors and 30 MDDR activity classes chosen as being of low, medium and high diversity. The upper part of the figure shows the recall at 5% obtained with GF vs. recall at 5% obtained with SS, while the lower part shows the diversity (as measured by the mean pair-wise similarity) vs. the ratio of the recalls at 5% obtained with GF and with SS.

The principal results of the study are listed in Table 6, which lists the 5% mean recalls averaged over all of the individual active molecules in each activity class when a TSS search is carried out using the specified numbers of NNs (5,10,20,50,100). The table also contains the comparable... 

Activity Class Upper-bounds Lower-boimds ... 

Taking the average over all of the actives in all of the activity classes, it will be seen from Table 8 that TSS-SSA and TSS-BKD outperform conventional SS but that they are both marginally inferior to TSS-GF as originally described in the previous section. However, there are some cases where they are superior to TSS-GF, especially for the more diverse (low MPS) activity classes. Comparable searches were hence carried out using the 10 highly diverse activity classes listed in Table 5(a) and the results here are shown in Table 9. 

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