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Aggregated input data from the Science Cloud Excel file
The summary statistics used for the data were:
- normally distributed, arithmetic mean (e.g. Hill coefficients, PRR);
- log-normal, geometric mean (e.g. Blood to plasma ratio, clearance, IC50);
- protein binding percentiles were first checked for =100% or operator '>' and such values were fixed to 99.9%. Then, geometric means of the resulting values were taken (e.g. Human Plasma Binding, Human microsome binding, Rat plasma binding, Albumax binding).
- bounded, back-transformed means of logit transforms (e.g. protein binding, 0-100%).
In the absence of Science Cloud data, blanks or default values were used as follows:
- Molecular Weight, Human Microsome Binding, Human Microsome CLint, TCGLS 3D7 72h IC50, Log10 in vitro PRR / 48h, Rat Plasma Vss, Relay-predicted Human Vss,u: blanks;
- Albumax Binding: If human plasma protein binding (PPB) available, cacluated as 100*(1-14*Fu/(1+13*Fu)) where Fu=(100-PPB)/100, otherwise blank;
- Human Plasma Binding, Rat Plasma Binding: if the value for the other species is specified use it as a default, otherwise if albumax binding (%) is available, default value equal to 100*(1-AlbumaxFu/(14 - 13*AlbumaxFu)) with AlbumaxFu=(100-Albumax binding)/100, otherwise blank;
- in vitro Hill Slope: 6;
- PRR Lag Time: 0;
- Human Blood to Plasma Ratio, Rat Blood to Plasma Ratio: if the value for the other species is specified use it as a default, otherwise blank.
You can specify new values ovewriting the Science Cloud data. Enter a value in the header input field of a column to set this parameter value for all compounds at once.
Note: The background colour of input fields in the table indicates the source of the data:
- azure: default value used if there is no Science Cloud or manual input
- gold: Science Cloud Excel file,
- white: manually entered value.
