ADMET Predictor® User Manual

COMB model definition file (.cmb)

COMB model definition file (.cmb)

This special format is reserved for a model that linearly depends on a set of independent models. Such a relationship is used to enforce strict equality constraints as described in the Composite Models section.

S+CMB Input File <version> <author initials>

After comment section in which each line is preceded by the # character, the subsequent sections contain lines of tab-delimited elements. The first contains global scaling factor useful in unit conversion:

Scaling

<number>

The next section contains a table of independent models, their type, and linear coefficients:

Model Type Coefficient

<model name>    <model type>    <number>

<model name>    <model type>    <number>

…..

<model name>    <model type>    <number>

Naturally, in most cases the said linear dependence is defined in a log space, hence the dependent model must be converted back to the linear space in Model Editor.

Here is an example of a COMB model file for Caco-2 ER:

S+CMB Input File v. 1.0 (RF)

<comment section>

Scaling
1.0

Model Type Coefficient
S_Caco2_X_2D RLBN 0.707106781186547
S_Caco2_Y_2D RLBN 0.408248290463863