Highlights•Repurposing existing drugs for new diseases is cost effective and time saving.•In
silico methods are crucial for rapid drug screening in the early stages.•Machine learning …

Graph neural network (GNN)-based deep learning (DL) models have been widely
implemented to predict the experimental aqueous solvation free energy, while its prediction …

Quantum mechanical (QM) calculations are critical in quantitatively understanding the
relationship between the structure and physicochemical properties of various chemical …

Quantum-chemical fragmentation methods offer an attractive approach for the accurate
calculation of protein–ligand interaction energies. While the molecular fractionation with …

Mutations that lead to drug resistance limit the efficacy of antibiotics, antiviral drugs, targeted
cancer therapies, and other treatments. Accurately calculating protein–drug binding affinity …

Anabolic androgenic steroids (AAS) are substances with androgenic and anabolic
characteristics. Among the many side effects of hormone therapy with AAS, the following …

To study large molecular systems beyond the system size that the current state-of-the-art ab
initio electronic structure methods could handle, fragment-based quantum mechanical (QM) …

Due to the limitation of solvent models, quantum chemistry calculation of solution-phase
molecular properties often deviates from experimental measurements. Recently, Δ-machine …

Fragmentation methods have been widely studied for computing quantum mechanical (QM)
energy of medium-sized water clusters, but less attention has been paid to large-sized ion …

Malaria is a parasitic disease that, in its most severe form, can even lead to death. Insect-
resistant vectors, insufficiently effective vaccines, and drugs that cannot stop parasitic …