David Koes Deleted File  about 8 years ago

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\section{Ligand Design}   In contrast to virtual screening, which evaluates predetermined compounds, \textit{de novo} ligand design attempt to create a molecule `from scratch' that binds to a protein. Methods differ in how the specific the objective to optimize (e.g., docking score to a protein) and how candidate molecules are created. A key challenge is maintaining synthetic accessibility in the proposed molecules. Software for performing \textit{de novo} design is cataloged in Table~\ref{ligandtable}.