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ENTITY free energy perturbation

free energy perturbation

PulseAugur coverage of free energy perturbation — every cluster mentioning free energy perturbation across labs, papers, and developer communities, ranked by signal.

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  1. RESEARCH · CL_06346 ·

    Machine learning aids design of light-activated cancer drugs

    Researchers have developed a computational method to design photoactive PARP1 inhibitors for cancer treatment. By screening 5 million hypothetical ligands using machine learning and atomistic simulations, they identifie…