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We showed, that on equimolar basis, compound 6 was ∼2-fold more efficacious versus LAPC-4 xenografts than 5, but the toxicity observed with 6 is of concern.
Support vector machines (SVMs) are used to test how the MCS-based similarity measure and the basis compound vectorization method perform on two empirically tested datasets.
The proposed basis compound concept was used in converting chemical structures into vectors, which were then used in the training and testing of SVM-based prediction models.
Basis compounds are a designed set of n diverse compounds, C1, C2,…, C n, such that each compound D i from the compound database can be represented by an n-dimensional vector In other words, each compound is represented by a vector, where each element is the size of an MCS between the compound and a basis compound.
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After all, it is what we do on a daily basis compounded over time that makes all the difference in our levels of success.
This trend peaks at around 80 to 120 basis compounds.
We varied the number of basis compounds from 20 to 140 in increments of 20 compounds.
When using basis compounds, each chemical structure can be represented as a multi-dimensional vector.
20 basis compounds were selected randomly from the whole dataset for each test.
Between 20 to 140 randomly selected compounds from the whole dataset were used as basis compounds in the tests.
The set of basis compounds can be carefully designed or randomly chosen from a large set of diverse compounds.
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