Tatu Pantsar

TL;DR: Several critical aspects that need to be reconsidered before a reliable binding affinity prediction through docking is realistic are discussed, including the role of the solvent, the poor description of H-bonding and the lack of the systems’ true dynamics.

TL;DR: Conformation-changing AURKA inhibitors, with one of them currently being tested in early clinical trials, suppressed tumor growth and prolonged survival in mice bearing Trp53-deficient, NRAS-driven MYC-expressing hepatocellular carcinomas (HCCs), thus suggesting a therapeutic strategy for this subgroup of human HCCs.

TL;DR: This minireview is to provide the reader an overview of the publicly available KRAS structural data, insights to conformational dynamics revealed by experiments and what the authors have learned from MD simulations.

TL;DR: A broad overview of the current application possibilities of MD in drug discovery and pharmaceutical development is given, including how MD can be used in studying the crystalline and amorphous solids, the stability ofAmorphous drug or drug-polymer formulations, and drug solubility.

TL;DR: Piperazine and piperidine triazole ureas are characterized that combine the high potency attributable to the Triazole leaving group together with the bulky aromatic benzodioxolyl moiety required for selectivity, culminating in compound JJKK-048 that potently inhibited human and rodent MAGL.