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Example sentences for: molsoft

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Each compound of the database was docked in the grid potential representation of the alpha4-beta2 receptor (without a water molecule), and assigned a score reflecting the quality of the fit, as implemented in the ICM-VLS module (Molsoft LLC, San Diego, CA).
We applied a flexible virtual screening algorithm (Molsoft ICM, virtual library screening module [ 17]) which rapidly docks hundreds of thousands of flexible compound structures into the ligand binding pocket of RAR, and discovered two novel RAR-β selective agonists.
This rapid docking procedure was followed by a more refined energy minimization of the complex, with a full atom representation of the receptor, and flexible receptor side chains, according to the ICM stochastic global optimization algorithm [ 26, 27] as implemented in the Molsoft ICM 2.7 program [ 17].