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Benchmarking sets for molecular docking
Niu Huang et al.
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Gregory L. Warren et al.
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Cd-hit: a fast program for clustering and comparing large sets of protein or nucleotide sequences
Weizhong Li et al.
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David S. Wishart et al.
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TS Rush et al.
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ZINC - A free database of commercially available compounds for virtual screening
JJ Irwin et al.
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TM-align: a protein structure alignment algorithm based on the TM-score
Y Zhang et al.
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A Bender et al.
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Information decay in molecular docking screens against holo, apo, and modeled conformations of enzymes
SL McGovern et al.
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