Copyright © 2020, Molsoft LLC Nov 14 2024
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Statistical model based on the analysis of frequencies of ECFP-4 fragments in available chemical libraries from different vendors. The Synthesizability score is derived as follows Each ECFP-4 fragments with frequency less than 10000 gives P[i] = 4-Log10(frequency) The total penalty is calculated as Penalty = Sqrt( Sum( P[i]*P[i] ) ) The penalty is transformed to score as Score = 3./(3.+Penalty)
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