65 results
- Go to itemGenerates a radar plot of the QikProp properties selected in the workflow. 21.2.0 See more details on https://kni.me/w/Nlr7LyM6cj…1
- Go to itemDetects atropisomers in input structures. Each rotatable bond is sampled, and energies are calculated. If the energy difference b…0
- Go to itemGenerates radar plots for the CNS desirability MPO properties. 21.2.0 See more details on https://kni.me/w/nn2lslpXDAMCcj6Y0
- Go to itemReturns 3D structure of molecule with labels of partial charges on heavy atoms and polar hydrogen. Force field (OPLS) charges are…0
- Go to itemReturns 3D structure with labels of partial charges on heavy atoms and polar hydrogen. Force field (MM) charges are applied. 22.2…0
- Go to itemReturns 3D structure of molecule with labels of partial charges on heavy atoms and polar hydrogen. Force field (OPLS) charges are…0
- Go to itemReturns 3D structure with labels of partial charges on heavy atoms and polar hydrogen. Semiempirical (NDDO) charges are applied. …0
- Go to itemReturns 3D structure of molecule with labels of partial charges on heavy atoms and polar hydrogen. Semiempirical (NDDO) charges a…0
- Go to itemDocks the compounds with Glide. Also generates the protein surface and changes the rendering of the binding site (atoms displayed…0
- Go to itemAligns ligands on a reference structure treated flexibly as well, using Shape screening. [32102] 22.2.40
- Go to itemGenerates radar plots of the CNS desirability MPO properties calculated on the LiveReport compound structures and the number of r…0
- Go to itemIt prepares the structures and extracts the ligands. version 22.2.0 Find more information from https://kni.me/w/mzOKpZJYNPHZEPvU0
- Go to itemPerformes a torsion scan for a defined dihedral using MacroModel and returns the energy profile. To define the dihedral, a smarts…0
- Go to itemIt aligns the structures on a reference ligand kept rigid using align_ligands utility. [32358] 22.2.4 See more details on https:/…0
- Go to itemPerformes a torsion scan for a defined dihedral using MacroModel and returns the energy profile. 22.2.40
- Go to itemDocks the compounds with Glide in 2 binding site conformations and reports the binding site conformation where it scores the best…0
- Go to itemReplaces functional groups of each input ligand with bioisosteres, generating all the single replacements, and creates a new Live…0