虚拟筛选的当前趋势、被忽视的问题和未满足的挑战。
Current Trends, Overlooked Issues, and Unmet Challenges in Virtual Screening.
机构信息
Department of Life Science Informatics, B-IT, LIMES Program Unit Chemical Biology and Medicinal Chemistry, Rheinische Friedrich-Wilhelms-Universität, Endenicher Allee 19c, D-53115 Bonn, Germany.
出版信息
J Chem Inf Model. 2020 Sep 28;60(9):4112-4115. doi: 10.1021/acs.jcim.9b01101. Epub 2020 Feb 3.
PMID:32011879
Abstract
Virtual compound screening focusing on hit identification is among the most popular computational approaches in pharmaceutical research. Yet, its opportunities and limitations are often not fully understood. Herein, we critically discuss several aspects of virtual screening that are thought to be of particular relevance for the field going forward.
摘要
虚拟化合物筛选聚焦于命中鉴定是药物研究中最流行的计算方法之一。然而，其优缺点往往没有被充分理解。在此，我们批判性地讨论了虚拟筛选的几个方面，这些方面被认为对该领域的未来发展具有特别重要的意义。
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