Machine intelligence design of 2019-nCoV drugs

Kaifu Gao; Duc Duy Nguyen; Rui Wang; Guo-Wei Wei

Aqueous solubility, a chemical property denoted by its logarithm value logS, reveals how a solute dissolves in a solvent which will affect absorption, distribution, metabolism, and elimination processes (ADME) in drug discovery and other pharmaceutical fields. 30 It is part of the pharmacokinetics studies. In this work, we calculate the logS values for all of the new potential anti-2019-nCoV drugs using our 2DFP-based logS predictor. between −5.000 and −1.000. However, only two potential anti-2019-nCoV drugs (i.e., MSU2313 and MSU3289) in Table 2 have the logS values in the range of [−5.00, −1.00], while the others have a little bit higher value of logS. One possible reason is that our 2DFP-based calculation of logS may have a systematic error. Another possible explanation is that our anti-2019-nCoV drug candidates may not be absorbed through membranes as easily as some other drugs on the market. In our future study, a stronger logS constraint will be imposed in our molecule generator.