1. Predicting octanol/water partition coefficients using molecular simulation for the SAMPL7 challenge: comparing the use of neat and water saturated 1-octanol

   • Spencer J. Sabatino
   • Andrew S. Paluch

   OriginalPaper 08 September 2021 Pages: 1009 - 1024

   

2. Ligand binding: evaluating the contribution of the water molecules network using the Fragment Molecular Orbital method

   • Iva Lukac
   • Paul G. Wyatt
   • Fabio Zuccotto

   OriginalPaper Open access 30 August 2021 Pages: 1025 - 1036

   

3. StackHCV: a web-based integrative machine-learning framework for large-scale identification of hepatitis C virus NS5B inhibitors

   • Aijaz Ahmad Malik
   • Warot Chotpatiwetchkul
   • Watshara Shoombuatong

   OriginalPaper 08 October 2021 Pages: 1037 - 1053

   

4. On the NS-DSSB unidirectional estimates in the SAMPL6 SAMPLing challenge

   • Piero Procacci
   • Marina Macchiagodena

   OriginalPaper Open access 09 October 2021 Pages: 1055 - 1065

   

5. In silico identification of noncompetitive inhibitors targeting an uncharacterized allosteric site of falcipain-2

   • Jorge Enrique Hernández González
   • Emir Salas-Sarduy
   • Vitor B. P. Leite

   OriginalPaper 07 October 2021 Pages: 1067 - 1079