A comparison of ligand based virtual screening methods and application to corticotropin releasing factor 1 receptor

QSARs on human carbonic anhydrase VA and VB inhibitors of some new not yet synthesized, substituted aromatic/heterocyclic sulphonamides as anti-obesity agent

“…The minimum energy geometry, for each molecule in the calibration and prediction set, was obtained by the conformational search ability of the Omega v.2.4.3 [11][12][13] (OpenEye Science Software, Santa Fe, USA) program. Isomeric SMILES notation was used as program input in order to avoid any influences on conformational model generation by presenting 3D seed structures.…”

“…Isomeric SMILES notation was used as program input in order to avoid any influences on conformational model generation by presenting 3D seed structures. Omega employs a rule-based algorithm 12,13 in combination with variants of the Merck molecular force field 94. For the generation of conformers, following parameters were used: a maximum of 200 conformers per compound, an energy cut-off of 10 kcal/mol relative to global minimum identified from the search.…”

Chemometric modeling of breast cancer associated carbonic anhydrase IX inhibitors belonging to the ureido-substituted benzene sulfonamide class

“…Descriptor calculation and quality of the model The minimum energy geometry, for each compound was obtained by the conformational search ability of the Omega v.2.4.3 [29][30][31] program. The isomeric SMILES notation was used as program input in order to avoid any influences on conformational model generation by presenting 3D seed structures.…”

“…The isomeric SMILES notation was used as program input in order to avoid any influences on conformational model generation by presenting 3D seed structures. The omega employs a rule-based algorithm 29,30 in combination with variants of the Merck molecular force field 94. The force field used was the 94s variant of the MMMF_NoEstat (Merck Molecular force field) 29 [29][30][31][32][33] and PRECLAV 34,35 .…”

“…The omega employs a rule-based algorithm 29,30 in combination with variants of the Merck molecular force field 94. The force field used was the 94s variant of the MMMF_NoEstat (Merck Molecular force field) 29 [29][30][31][32][33] and PRECLAV 34,35 . The parameters to be calculated are various descriptors that are indicative of molecular structure and used as independent variables.…”