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Current Trends, Overlooked Issues, and Unmet Challenges in Virtual Screening
Dagmar Stumpfe1, Jürgen Bajorath1
1Department 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.
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.
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