Computational protocol: Molecular docking and pharmacophore studies of heterocyclic compoundsas Heat shock protein 90 (Hsp90) Inhibitors

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Protocol publication

[…] The selected heterocyclic derivatives from various literature resources [,, ,, ,,] were drawn using ACD/ChemSketch (12.0). shows the 2D structure of the sketched compounds. Further imported into Accelrys Discovery Studio 2.1 and ligand preparation with constraint parameters such as consistency of ionization states, tautomer and isomer generation, removal of duplicate structures, conversion of 2D to 3D structures was done. By applying the forcefield CHARMm, minimization was carried out with the smart minimizer algorithm till it satisfied with the convergence gradient of 0.001 kcal mol-1, to attain the lowest energy conformers which were taken for further evaluation. […]

Pipeline specifications

Software tools ChemSketch, CHARMM
Application Drug design
Organisms Homo sapiens
Diseases Neoplasms