Membrane permeability

Membrane permeability:
Calculates an estimated passive membrane permeability for a ligand structure by comparing the energy optimized conformations of that ligand in low and high dielectric.
Calculates the amphipilic moment of positively charged molecules.

Author: Schrodinger

Options

Input column

Input Maestro column

Protocol

Sampling algorithm to use. Choices are:%%00010'auto' (default)%%00010'thorough', same as auto, but with extra sampling %%00010'standard' ligand sampling, high throughput mode %%00010'HT' without sampling%%00010'macrocycle' specialized sampling. %%00010If you are using 'HT' mode to preserve input structures, you must add '-treat_neutral asis'. To prevent neutralizer from perturbing the input structures.%%00010

Host

Run the driver job on the indicated host entry and number of processors.%%00010eg: localhost:2%%00010

Nodes

• Table Viewer2 ×
• Chemistry External Tool1 ×
• Column Filter Configuration1 ×
• Column Resorter1 ×
• Component Input1 ×
• Component Output1 ×
• Extract Properties1 ×
• Get Help1 ×
• Single Selection Configuration1 ×
• String Configuration1 ×

Extensions

• FeatureKNIME Base nodes
• FeatureKNIME Quick Forms

Links

• No links available