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The physicochemical property distribution of the dataset is shown in Fig. 6. Figure 6a d are for MW, ClogP [38] representing calculated lipophilicity, polar surface area (PSA) which represent compounds polarity, and fraction of sp3 carbon atoms (Fsp3) in the compound which is a measure of the "flatness" of a compound [39], respectively.
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represent calculated values after Eq. (12).
Continuous lines in Fig. 4 represent calculated data, and symbols stand for experimental data.
Horizontal error bars represent calculated pressure uncertainty (±110 MPa; see text).
Lines in the figure represent calculated values, and symbols are for experimental ones.
Lines represent calculated values after Eq. (12) with the data in Figs. 8 and 9. Symbols represent experimental values.
In Fig. 5, the x-axis represents calculated values (CalQc) and the y-axis the test results (ExpQc).
SMARTCyp and SOME algorithms return their results as features as well, but the features represent calculated atomic properties.
Dashed (1% ― ―, 2% ) and solid lines represent calculated values assuming size dependence and without size dependence, respectively.
Fig. 11 I-V characteristics for DNA molecule at different temperatures, lines represent calculated values after Eqs.
Each mark in Fig. 13 represents calculated frequency response by using each source calibration signal (initial frequency = 32 Hz, number of steps = 10, exponential step mode).
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CEO of Professional Science Editing for Scientists @ prosciediting.com