Efficient Exploration of Chemical Space with Docking and Deep Learning

With the advent of make-on-demand commercial libraries, the number of purchasable compounds available for virtual screening and assay has grown explosively in recent years, with several libraries eclipsing one billion compounds. Today's screening libraries are larger and more diverse, enabling...

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Vydané v:	Journal of chemical theory and computation Ročník 17; číslo 11; s. 7106
Hlavní autori:	Yang, Ying, Yao, Kun, Repasky, Matthew P, Leswing, Karl, Abel, Robert, Shoichet, Brian K, Jerome, Steven V
Médium:	Journal Article
Jazyk:	English
Vydavateľské údaje:	09.11.2021
ISSN:	1549-9626, 1549-9626
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