Computational Discovery of Putative Leads for Drug Repositioning through Drug-Target Interaction Prediction


De novo experimental drug discovery is an expensive and time-consuming task. It requires the identification of drug-target interactions (DTIs) towards targets of biological interest, either to inhibit or enhance a specific molecular function. Dedicated computational models for protein simulation and DTI prediction are crucial for speed and to reduce the… (More)
DOI: 10.1371/journal.pcbi.1005219


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