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How the different counterions affect calculated values for the charged structures ?

April 26, 2017affect calculated charged counterions different structures values

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How the different counterions affect calculated values for the charged structures ?

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When entering multipart SMILES in the text entry box, the program automatically selects the main part for which properties are calculated. We recommend to enter molecules as singlepart, non-charged structures.

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When entering multipart SMILES in the text entry box, the program automatically selects the main part for which properties are calculated. We recommend to enter molecules as singlepart, non-charged structures. I need to virtually screen my structures for specific activity on GPCR imidazoline receptor. With our virtual screening engine one can develop screening model for arbitrary activity type, starting from a set of active ligands. If this is an academic project, contact us, and we may consider to develop the model and screen molecules for you as a free collaborative project.