Predicting octanol/water partition coefficients using molecular simulation for the SAMPL7 challenge: comparing the use of neat and water saturated 1-octanol Spencer J. SabatinoAndrew S. Paluch OriginalPaper 08 September 2021 Pages: 1009 - 1024
Ligand binding: evaluating the contribution of the water molecules network using the Fragment Molecular Orbital method Iva LukacPaul G. WyattFabio Zuccotto OriginalPaper Open access 30 August 2021 Pages: 1025 - 1036
StackHCV: a web-based integrative machine-learning framework for large-scale identification of hepatitis C virus NS5B inhibitors Aijaz Ahmad MalikWarot ChotpatiwetchkulWatshara Shoombuatong OriginalPaper 08 October 2021 Pages: 1037 - 1053
On the NS-DSSB unidirectional estimates in the SAMPL6 SAMPLing challenge Piero ProcacciMarina Macchiagodena OriginalPaper Open access 09 October 2021 Pages: 1055 - 1065
In silico identification of noncompetitive inhibitors targeting an uncharacterized allosteric site of falcipain-2 Jorge Enrique Hernández GonzálezEmir Salas-SarduyVitor B. P. Leite OriginalPaper 07 October 2021 Pages: 1067 - 1079