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arXiv 1905.06237cs.DCcs.SE
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并行环境下R工具函数的实现

Implementation of functions in R tool in parallel environment

Antonios Makris

摘要:

药物混杂和多药理学是药学研究中讨论较多的话题。药物重新定位将已建立的药物应用于新的疾病适应症,并取得越来越多的成功。作为多药理学,定义了药物与几个靶点结合的能力,但由于可能的副作用,该特征未被考虑。因此,制药业集中精力开发高选择性的单一靶点药物。目前,经过大量的研究,人们已经清楚地认识到多药合用对药物疗效的重要性。有副作用,但另一方面,这为发现已知药物的新用途,特别是复杂疾病提供了机会。因此,很明显,同一枚硬币有两面。有几种方法来发现新的药物靶点,如全基因组关联分析,基因表达数据和网络,结构方法与比对方法等。计算药物发现和设计经历了快速增长的发展,这主要是由于发现新化合物的成本不断增加。由于药物开发是一项非常昂贵的风险投资,制药业努力重新定位撤回或已经批准的药物。将这种药物推向市场的成本比开发一种新药低60%,后者的成本约为10亿美元。因此,靶标预测、药物重新定位方法、蛋白质-配体对接和评分算法、虚拟筛选和其他计算技术已经引起了研究人员和制药公司的兴趣。

英文摘要:

Drug promiscuity and polypharmacology are much discussed topics in pharmaceutical research. Drug repositioning applies established drugs to new disease indications with increasing success. As polypharmacology, defined a drug's ability to bind to several targets but due to possible side effects, this feature is not taken into consideration. Thus, the pharmaceutical industry focused on the development of highly selective single-target drugs. Nowadays after lot of researches, it is clear that polypharmacology is important for the efficacy of drugs. There are side effects but on the other hand, this gives the opportunity to uncover new uses for already known drugs and especially for complex diseases. Thus, it is clear that there are two sides of the same coin. There are several approaches to discover new drugs targets, as analysis of genome wide association, gene expression data and networks, structural approaches with alignment methods etc. Computational drug discovery and design has experienced a rapid increase in development which is mainly due to the increasing cost for discovering new compounds. Since drug development is a very costly venture, the pharmaceutical industry puts effort in the repositioning of withdrawn or already approved drugs. The costs for bringing such a drug to market are 60% lower than the development of a novel drug, which costs roughly one billion US dollars. Thus, target prediction, drug repositioning approaches, protein-ligand docking and scoring algorithms, virtual screening and other computational techniques have gained the interest of researchers and pharmaceutical companies.

机构、总结、中文摘要均由AI分析而来,可能存在错误,请以论文正文为准。

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