Characterizing binding of small molecules. II. Evaluating the potency of small molecules to combat resistance based on docking structures.

Abstract excerpt

Drug resistance severely erodes the efficacy of therapeutic treatments for many diseases. Assessing the potency of a drug lead to combat resistance is no doubt critical for designing new drugs or new therapeutic combinations. Virtual screening is often the first step in drug discovery and a challenging problem is to accurately predict the resistant profile of an inhibitor based on the docking structures. Using a...

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