Author: Kaifu Gao; Duc Duy Nguyen; Rui Wang; Guo-Wei Wei
Title: Machine intelligence design of 2019-nCoV drugs Document date: 2020_2_4
ID: 1qniriu0_37
Snippet: Although we have the chemical structures of possible anti-2019-nCoV drugs, it is essential for us to estimate the feasibility of synthesis (synthetic accessibility) of these molecules. The synthetic accessibility score (SAscore) between 1 (easy to make) and 10 (very difficult to make) is described in. 35 The SAscores of our drug candidates are calculated by the Rdkit as the evaluation of the molecules' synthesizability. The last column in the Tab.....
Document: Although we have the chemical structures of possible anti-2019-nCoV drugs, it is essential for us to estimate the feasibility of synthesis (synthetic accessibility) of these molecules. The synthetic accessibility score (SAscore) between 1 (easy to make) and 10 (very difficult to make) is described in. 35 The SAscores of our drug candidates are calculated by the Rdkit as the evaluation of the molecules' synthesizability. The last column in the Table 2 lists the SAscores of our Top 15 anti-2019-nCoV molecules. The molecule ID: MSU3519 has the highest SAscore equals to 4.69, which reveals that most of our potential anti-2019-nCoV molecules are quite easy to synthesize.
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