1. Physicochemical QSAR analysis of hERG inhibition revisited: towards a quantitative potency prediction

   • Kiril Lanevskij
   • Remigijus Didziapetris
   • Andrius Sazonovas

   OriginalPaper 28 October 2022 Pages: 837 - 849

   

2. The FMO2 analysis of the ligand-receptor binding energy: the Biscarbene-Gold(I)/DNA G-Quadruplex case study

   • Roberto Paciotti
   • Cecilia Coletti
   • Nazzareno Re

   OriginalPaper 01 November 2022 Pages: 851 - 866

   

3. Enabling data-limited chemical bioactivity predictions through deep neural network transfer learning

   • Ruifeng Liu
   • Srinivas Laxminarayan
   • Anders Wallqvist

   OriginalPaper 22 October 2022 Pages: 867 - 878

   

4. Comprehensive evaluation of end-point free energy techniques in carboxylated-pillar[6]arene host–guest binding: II. regression and dielectric constant

   • Xiao Liu
   • Lei Zheng
   • Zhaoxi Sun

   OriginalPaper 17 November 2022 Pages: 879 - 894