A Pareto Algorithm for Efficient De Novo Design of Multi‐functional Molecules
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DOI: 10.1002/minf.201600044
Abstract: We have introduced a Pareto sorting algorithm into Synopsis, a de novo design program that generates synthesizable molecules with desirable properties. We give a detailed description of the algorithm and illustrate its working in 2… read more here.
Keywords: efficient novo; novo design; design multi; pareto algorithm ... See more keywords