43 results
- Go to itemPerformes a torsion scan for a defined dihedral using MacroModel and returns the energy profile. 22.2.40
- Go to itemHighlight the substructure in the input structures. Only the substructure query is reported if it isn't found. [21.4.1]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 itemDocks the compounds with Glide in 2 binding site conformations and reports the binding site conformation where it scores the best…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 of molecule with labels of partial charges on heavy atoms and polar hydrogen. Semiempirical (NDDO) charges a…0
- 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 itemPerformes a torsion scan for a defined dihedral using MacroModel and returns the energy profile. To define the dihedral, a smarts…0
- Go to itemDocks the compounds with Glide. The docking pose are minimized to a local minimum and a conformational search is run to find the …0
- Go to itemDocks the compounds with Glide and changes the rendering of the binding site (atoms displayed, residues labelled and the atom rep…0
- 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 itemPerformes a torsion scan for the input and a reference molecule for a defined dihedral using MacroModel and returns the energy pr…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 and changes the rendering of the binding site (atoms displayed, residues labelled and the atom rep…0
- Go to itemDocks the compounds with Glide. The docking pose are minimized to a local minimum and a conformational search is run to find the …0
- Go to itemAligns ligands on a reference structure treated flexibly as well, using Shape screening. [32102] 22.2.40
- Go to itemIt aligns the structures on a reference ligand kept rigid using align_ligands utility. [32358] 22.2.40
- Go to itemAligns ligands on a reference structure treated flexibly as well, using Shape screening. [32102] 22.2.40
- Go to itemDocks the compounds with Glide. The docking pose are minimized to a local minimum and a conformational search is run to find the …0