Multisolvent Models for Solvation Free Energy Predictions Using 3D-RISM Hydration Thermodynamic Descriptors. - Vigneshwari Subramanian; Ekaterina Ratkova; David Palmer 002; Ola Engkvist; Maxim V. Fedorov; Antonio Llinàs (J. Chem. Inf. Model., 2020)

Membrane Permeability in Cyclic Peptides is Modulated by Core Conformations. - Flaviu S. Cipcigan; Paul Smith; Jason Crain; Anders Hogner; Leonardo De Maria; Antonio Llinàs; Ekaterina Ratkova (J. Chem. Inf. Model., 2021)

Blinded Predictions and Post Hoc Analysis of the Second Solubility Challenge Data: Exploring Training Data and Feature Set Selection for Machine and Deep Learning Models. - Jonathan G. M. Conn; James W. Carter; Justin J. A. Conn; Vigneshwari Subramanian; Andrew Baxter; Ola Engkvist; Antonio Llinàs; Ekaterina Ratkova; Stephen D. Pickett; James L. McDonagh; David S. Palmer (J. Chem. Inf. Model., 2023)