High-throughput and in silico techniques in drug metabolism and pharmacokinetics.
High-throughput and in silico techniques in drug metabolism and pharmacokinetics.
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药物代谢和药代动力学的高通量和计算机技术。
DOI：
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发表时间：
2002
影响因子：
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通讯作者：
H. Waterbeemd
中科院分区：
文献类型：
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作者：
H. Waterbeemd
大型专有化合物库和组合库的高通量筛选（HTS）增加了尽早收集药代动力学和药物代谢数据的压力。与吸收、分布、代谢和排泄（ADME）相关的性质可以通过一系列体内和体外方法进行估计，其中大多数方法现在可用或正在开发高通量模式。此外，已经取得了进展，在计算机方法中使用各种定量构效关系（QSAR）和分子建模技术，采用了一系列最近推出的描述符定制的e-ADME。这些计算机模拟方法是虚拟库的有前途的过滤器，以帮助合成以及在药物发现的早期阶段选择用于获取和筛选的化合物。
The high-throughput screening (HTS) of large proprietary compound collections and combinatorial libraries has increased the pressure on gathering pharmacokinetic and drug metabolism data as early as possible. Properties related to absorption, distribution, metabolism and excretion (ADME) can be estimated by a range of in vivo and in vitro methods, most of which are now available or under development in high(er)-throughput modus. In addition, progress has been made in in silico methods using various quantitaTive structure-activity relationship (QSAR) and molecular modeling techniques that employ a range of recently introduced descriptors tailored to e-ADME. These in silico approaches are promising filters for virtual libraries to aid synthesis as well as the selection of compounds for acquisition and screening in the early stages of drug discovery.