Performes a torsion scan for a defined dihedral using MacroModel and returns the energy profile. 22.2.4

It reports predictions from an AutoQSAR model. 22.0.0

Runs a molecular dynamics refinement on docking poses and generates event analysis reports.

Docks the compounds with Glide. The docking pose are minimized to a local minimum and a conformational search is run to find the …

Runs a molecular dynamics refinement on docking poses and generates an event analysis reports.

Generates radar plots of the CNS desirability MPO properties calculated on the LiveReport compound structures and the number of r…

It reports predictions from a DeepAutoQSAR model. 22.3.0

It reports predictions from an AutoQSAR model. 22.0.0

It reports predictions from an AutoQSAR model. 22.0.0

The score erosion algorithm is used to select a subset of compounds that have the highest value in the selected column and are as…

Calculates ADME properties with QikProp. [32100] 21.2.0 See more details on https://kni.me/w/RpztARBF0SQ3TAbw

Returns 3D structure with labels of partial charges on heavy atoms and polar hydrogen. Force field (MM) charges are applied. 22.2…

Calculates ADME properties with QikProp. [32100] 21.2.0 See more details on https://kni.me/w/RpztARBF0SQ3TAbw

Returns 3D structure with labels of partial charges on heavy atoms and polar hydrogen. Semiempirical (NDDO) charges are applied. …

Structures and properties are retrieved from LiveDesign. New properties are added to an existing LiveReport including a column co…

Aligns ligands on a reference structure treated flexibly as well, using Shape screening. [32102] 22.2.4

It aligns the structures on a reference ligand kept rigid using align_ligands utility. [32358] 22.2.4

Report prediction from an AutoQSAR model. 22.0.0

It prepares the structures and extracts the ligands. version 22.2.0

Generates protonation forms with Epik and adds a new column with the structure of the most probable form. [32679] 21.2.0