Artificial Intelligence in Pharmaceutical Sciences

Drug discovery and development affects various aspects of human health and dramatically impacts the pharmaceutical market.However,investments in a new drug often go unrewarded due to the long and complex process of drug research and development(R&D).With the advancement of experimental technology and computer hardware,artificial intelligence(AI)has recently emerged as a leading tool in analyzing abundant and high-dimensional data.Explosive growth in the size of biomedical data provides advantages in applying AI in all stages of drug R&D.Driven by big data in biomedicine,AI has led to a revolution in drug R&D,due to its ability to discover new drugs more efficiently and at lower cost.This review begins with a brief overview of common AI models in the field of drug discovery;then,it summarizes and discusses in depth their specific applications in various stages of drug R&D,such as target discovery,drug discovery and design,preclinical research,automated drug synthesis,and influences in the pharmaceutical market.Finally,the major limitations of AI in drug R&D are fully discussed and possible solutions are proposed.

天然植物来源的3,4-二羟基苯甲醛改善雄性小鼠生殖损伤的作用

我们研究了来自丹参的3,4-二羟基苯甲醛对体外小鼠精子存活和精子细胞膜完整性的影响,以及对环磷酰胺在体内诱导的小鼠生殖损伤的影响。3,4-二羟基苯甲醛(0.01,0.1和1 mg/mL)可提高分离的小鼠精子存活率和精子细胞膜完整性(均P<0.05)。在环磷酰胺处理的雄性小鼠(腹腔注射60 mg/kg/d,共5天)中,3,4-二羟基苯甲醛(灌胃40 mg/kg/d,共35天)增加睾丸指数、附睾指数和精子核成熟度(均P<0.05)。3,4-二羟基苯甲醛还改善了睾丸形态,其特征是生精细胞层排列有序,腔内精子数量增多,间质细胞正常,生精小管排列紧密。3,4-二羟基苯甲醛还增加了睾丸超氧化物歧化酶(SOD)活性并提高了DJ-1表达。此外,它还降低了ICAM-1的表达并增加了VCAM-1、PEDF、VEGF和PPARγ的表达。这些结果表明,3,4-二羟基苯甲醛在体外可增加小鼠精子存活率和精子细胞膜完整性,并在体内通过DJ-1和其他靶点减少环磷酰胺对小鼠睾丸的损伤。因此,3,4-二羟基苯甲醛可用于治疗男性生殖损伤和抗肿瘤药环磷酰胺引起的生殖毒性。