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Virtual screening 1-2

Virtual Screening

Structure-based Virtual Screening Workflow incorporating ligand preparation, property filtering, and successive docking using different Glide modes (HTVS, SP, XP).

[Requires: Glide, QikProp, LigPrep]

Virtual Screening: Structure-based Virtual Screening Workflow incorporating ligand preparation, property filtering, and successive docking using different Glide modes (HTVS, SP, XP).[Requires: Glide, QikProp, LigPrep] ADME predictionInspect the posestop 10%top 10%120 ligands%file%#stars <= 1 andRule of three = 0FXA (1f0r) %file%Generate states with Epik, tautomerizeGlide SPGlide XP Glide HTVSQikProp Run Maestro Row Sampling Row Sampling SDF Reader Rule-basedRow Filter Glide Grid Reader LigPrep Glide LigandDocking Glide LigandDocking Glide LigandDocking Glide XP Visualizer Virtual Screening: Structure-based Virtual Screening Workflow incorporating ligand preparation, property filtering, and successive docking using different Glide modes (HTVS, SP, XP).[Requires: Glide, QikProp, LigPrep] ADME predictionInspect the posestop 10%top 10%120 ligands%file%#stars <= 1 andRule of three = 0FXA (1f0r) %file%Generate states with Epik, tautomerizeGlide SPGlide XP Glide HTVSQikProp Run Maestro Row Sampling Row Sampling SDF Reader Rule-basedRow Filter Glide Grid Reader LigPrep Glide LigandDocking Glide LigandDocking Glide LigandDocking Glide XP Visualizer

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