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Gill JG, Leef SN, Ramesh V, Martin-Sandoval MS, Rao AD, West L, et al

Nunesnesi A, Fernie AR, Stitt M

Further, the smiles notations were converted into pdbqt [protein data bank, partial charge (q) and atom type (t)] format with the help of the software Open Babel GUI ( The two-dimensional (2D) structures were built with the help of the software ChemDraw Ultra 6.0