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For the control compounds, we also noted the presence of carbonate peaks associated with the calcium phosphate sample (Fig. 13K, where carbonate peaks can be seen at 875 cm−1 and 1,400 1,430 cm−1,400 1,430
In addition to the N-methyl compounds, we also evaluated the acetylated and N-benzylated compounds.
To eliminate the effect of cytotoxic compounds, we also measured compound cytotoxicity using an ATP content assay.
In addition to synthesized compounds, we also used colored natural products Bupleurum polysaccharides to examine whether our assay is suitable for natural products, especially colored ones.
In addition to the platinum compounds, we also determined the DNA damage and cytotoxicity provoked by adriamycin and gemcitabine, two chemotherapeutics also used in the treatment of recurrent ovarian carcinomas.
In order to speed FMCT calculations for use with large numbers of query compounds, we also created a reduced version of the full BindingDB table, which is filtered to include only a few representative compounds for each protein, as detailed below.
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It should be pointed out that when we extracted the potency value for each unique active compound, we also applied some criteria: (1) if the same compound has multiple potency values with the same log order, we obtained the mean value of them as the final potency value; (2) if the same compound has multiple potency values with the difference of more than one log order, we removed such compounds.
However, in order to check the mechanical stability of the compound we also computed the force constant matrix using a 2 × 5 × 2 supercell, which is large enough to provide fully converged phonon frequencies in the whole BZ, and we found no imaginary phonon branches.
In addition to developing an extensive taxonomy of organic compounds, we have also developed a comprehensive taxonomy for inorganic compounds consisting of 674 categories based on molecular formulas and atom types.
Fullerenes significantly influence the resultant compounds and we also discuss their thermodynamic stability and electronic behavior.
Electron correlation effects are important for the electronic structure of transition metal compounds, thus we also tested two LDA + U corrections.
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