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 …

Joint academic–industrial projects supporting drug discovery are frequently pursued to
deploy and benchmark cutting-edge methodical developments from academia in a real …

This work seeks to advance quantitative methods for biomolecular design, especially for
predicting biomolecular interactions, via a focused series of community blind prediction …

Accurate in silico prediction of protein–ligand binding affinities has been a primary objective
of structure-based drug design for decades due to the putative value it would bring to the …

Highlights•Computational approaches are becoming an essential tool in modern drug
design.•Development of automated workflows from docking to MD techniques for drug …

We apply the Alchemical Transfer Method (ATM) and a bespoke fixed partial charge force
field to the SAMPL9 bCD host–guest binding free energy prediction challenge that …

The grand challenge in structure-based drug design is achieving accurate prediction of
binding free energies. Molecular dynamics (MD) simulations enable modeling of …

In drug discovery, computational methods are a key part of making informed design
decisions and prioritising experiments. In particular, optimizing compound affinity is a central …

Improved sampling methodologies, more accurate force fields, and access to longer
simulation time scales have led to an increased application of Relative Binding Free Energy …

The SAMPL challenges focus on testing and driving progress of computational methods to
help guide pharmaceutical drug discovery. However, assessment of methods for predicting …