compound pre-screening before structure-based virtual screening

In order to reduce computational cost of structure-based virtual screening (virtual screening based on protein tertiary structure), pre-screening of compound database is common methodology. We develop an ultrafast structure-based pre-screening method based on compound decomposition, named Spresso.

• Keisuke Yanagisawa, Shunta Komine, Shogo D. Suzuki, Masahito Ohue, Takashi Ishida, Yutaka Akiyama: “Spresso: An ultrafast compound pre-screening method based on compound decomposition”, Bioinformatics, 33: 3836-3843, 2017/12 [open access]
• Keisuke Yanagisawa, Shunta Komine, Shogo D. Suzuki, Masahito Ohue, Takashi Ishida, Yutaka Akiyama: “ESPRESSO: An ultrafast compound pre-screening method based on compound decomposition”, The 27th International Conference on Genome Informatics (GIW 2016), 2016/10 (Full Paper, Oral Presentation)