Computational solvent mapping in structure-based drug design.

摘要: Over the past two decades, solvent mapping has emerged as a useful tool for identifying hot spots within binding sites on proteins drug-like molecules and suggesting properties of potential binders. While experimental technique requires solving multiple crystal structures protein in different solvents, computational allows fast analysis their druggability. Recent advances genomics, systems biology interactomics provide multitude targets drug development can information to help prioritize discovery projects. Here, we review various approaches mapping, highlight some key our opinion future directions field.