Rigorous physics-based methods to calculate binding free energies of protein–ligand
complexes have become a valued component of structure-based drug design. Relative and …

Molecular docking has become an essential part of a structural biologist's and medicinal
chemist's toolkits. Given a chemical compound and the three-dimensional structure of a …

Reinforcement learning (RL) is a powerful and flexible paradigm for searching for solutions
in high-dimensional action spaces. However, bridging the gap between playing computer …

Structure-based methods in drug discovery have become an integral part of the modern
drug discovery process. The power of virtual screening lies in its ability to rapidly and cost …

Molecular glues are a class of small molecules that stabilize the interactions between
proteins. Naturally occurring molecular glues are present in many areas of biology where …

Rapid computational exploration of the free energy landscape of biological molecules
remains an active area of research due to the difficulty of sampling rare state transitions in …

The discovery of therapeutic molecules is fundamentally a multi-objective optimization
problem. One formulation of the problem is to identify molecules that simultaneously exhibit …

Over the last five years, virtual screening of ultralarge synthesis on-demand libraries has
emerged as a powerful tool for hit identification in drug discovery programs. As these …

Molecular dynamics (MD) simulations and computer-aided drug design (CADD) have
advanced substantially over the past two decades, thanks to continuous computer hardware …

Molecular simulations are an essential asset in the first steps of drug design campaigns.
However, the requirement of high-throughput limits applications mainly to qualitative …