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I am docking a racemic compound how can I sample both R andS states during docking?

April 26, 2017ands compound DOCKING racemic sample

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I am docking a racemic compound how can I sample both R andS states during docking?

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To sample both R and S states of a compound during docking. Edit the project_name.tab file and edit l_sampleRacemin to yes If l_sampleRacemic is ‘yes’, R and S states are sampled for racemic centers and best-fitting one is chosen. If it is ‘no’, they are kept fixed (in an aribtrary R or S state). Note that stereo centers that centers with pre-assigned R or S state are never sampled, if sampling is desired they need to be reassigned as racemic.