Comprehensive, Open-Source, and Automated Workflow for Multisite λ-Dynamics in Lead Optimization.

Multisite λ-dynamics (MSLD) is a highly efficient binding free energy calculation method that samples multiple ligands in a single round by assigning different λ values to the alchemical part of each ligand. This method holds great promise for lead optimization (LO) in drug discovery. However, the complex data preparation and simulation process limits its widespread application in diverse protein-ligand systems.

A property-oriented adaptive design framework for rapid discovery of energetic molecules based on small-scale labeled datasets.

It remains an important challenge to apply machine learning in material discovery with limited-scale datasets available, in particular for the energetic materials. Motivated by the challenge, we developed a Property-oriented Adaptive Design Framework (PADF) to quickly design new energetic compounds with desired properties. The PADF consists of a search space, machine learning model, optimization algorithm and an evaluator based on quantum mechanical calculations.