研究人员为解决 β- 内酰胺酶致耐药及分子对接局限性问题，构建基于机器学习的 QSAR 模型，助力抗菌药研发。 在细菌耐药性问题日益严峻的当下，抗生素的效力正遭受巨大挑战。其中，β- 内酰胺酶（一种由细菌产生的酶）是导致抗生素耐药的 “罪魁祸首 ...

本研究针对结肠癌治疗难题，聚焦查尔酮类似物的抗结肠癌活性，通过QSAR建模和分子对接技术，筛选并预测了潜在的抗结肠癌化合物，为新型抗癌药物研发提供了重要依据，具有显著的科学意义和应用前景 结肠癌是全球最常见的癌症之一，其发病率和死亡率均 ...

A generic BAF model for fish. BAF-QSAR v1.1 provides estimates of the bioaccumulation factor (BAF) for generic fish species in lower, middle and upper trophic levels of aquatic food webs. The BAF ...

This workflow combines two rigorous computational approaches: 3D-quantitative structure activity relationships (3D-QSAR) with shape and electrostatic descriptors2, and free energy perturbation (FEP) ...

stocks, prosecutors said. Austin Bernard, drafted by the Colorado Rockies, and Jordan Qsar, drafted by the Tampa Bay Rays, allegedly received advanced notice of the acquisition of Del Taco by Jack ...