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20世纪的新药研究集中在作用于细胞膜上的酶靶和受体靶，是信息传递和阻断，打边缘战。21世纪新药研究的热点将是作用于核靶和多糖靶，主要是细胞和基因的修饰与调控，打细胞核内战。21世纪时，药物研究的攻关病种、难点仍然是病毒病（如肝炎和艾滋病）、癌症、心脑血管疾病和老年病等。在理论方法上，20世纪药物化学研究的热点是药知构效关系和计算机辅助药物设计研究，实际上是对某种先导化合物的优选设计研究，对于创造性的导向药物设计（药物设计中的难点）刚有触及。21世纪时，真正的先导药物设计将成为热点，同时又是可能攻破的难点。计算机辅助系统与生物工程相结合，将会使21世纪的新药研究出现意想不到的进展。
New drug research in the 20th century focused on enzyme targets and receptor targets that act on the cell membrane, signaling and blocking the flow of war. The hot topics of 21st century new drug research will be to act on nuclear targets and polysaccharide targets, mainly the modification and regulation of cells and genes, and the fight against cytoplasmic civil war. In the 21st century, the key problems in drug research are still the viral diseases (such as hepatitis and AIDS), cancer, cardiovascular and cerebrovascular diseases, and geriatric diseases. In theoretical methods, the focus of research on drug chemistry in the 20th century is the study of drug-effect-activity relationship and computer-aided drug design. In fact, it is a research on the optimal design of some kind of lead compounds. For creative drug-oriented design Just touched. In the 21st century, real pilot drug design will become a hot spot, but at the same time it may be difficult to break through. The combination of computer-aided systems and bioengineering will make unexpected advances in new drug research in the 21st century.