Here, we give an overview of the small molecule hydration portion of the SAMPL4
challenge, which focused on predicting hydration free energies for a series of 47 small …

For several decades, hit identification for drug discovery has been facilitated by
developments in both fragment‐based and high‐throughput screening technologies …

Twelve novel β-lactams were synthesized and their antiproliferative effects and binding
affinity for the predominant isoforms of the estrogen receptor (ER), ERα and ERβ, were …

We calculate the absolute binding free energies of tetra-methylated octa-acids host–guest
systems as a part of the SAMPL6 blind challenge (receipt ID vq30p). We employed two …

The accurate and reproducible detection and description of thermodynamic states in
computational data is a nontrivial problem, particularly when the number of states is …

At present, there are no proven agents for the treatment of 2019 coronavirus disease
(COVID-19). The available evidence has not allowed guidelines to clearly recommend any …

Solvation and binding thermodynamics of a drug-like molecule is quantified by the
respective free energy (FE) change that governs physical properties like log P/log D and …

Herein, we report the absolute binding free energy calculations of CBClip complexes in the
SAMPL5 blind challenge. Initial conformations of CBClip complexes were obtained using …

All-atom molecular dynamics simulations of butyrylcholinesterase (BChE) sans inhibitor and
in complex with each of 15 dialkyl phenyl phosphate derivatives were conducted to …

As part of the SAMPL5 blind prediction challenge, we calculate the absolute binding free
energies of six guest molecules to an octa-acid (OAH) and to a methylated octa-acid …