Computational protocol: Pharmacophore Modelling and 3D-QSAR Studies on N3-Phenylpyrazinones as Corticotropin-Releasing Factor 1 Receptor Antagonists

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Protocol publication

[…] LigPrep [] was used to attach hydrogen, converts 2D structures to 3D, generates stereoisomer, and, optionally, neutralizes charged structures or determines the most probable ionization state at user-defined pH. All the structures were ionized at neutral pH 7. Conformers for each ligand were generated using ConfGen by applying OPLS-2005 force field method [, ] with implicit GB/SA distance-dependent dielectric solvent model at cutoff root mean square deviation (RMSD) of 1 (MacroModel 9.6 2010) with 1,000 iterations using water as solvent. […]

Pipeline specifications

Software tools LigPrep, ConfGen
Application Drug design
Chemicals Adrenocorticotropic Hormone, Hydrogen