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Black-Box Optimization for Automated Discovery.
Terayama K, Sumita M, Tamura R, Tsuda K. Terayama K, et al. Acc Chem Res. 2021 Mar 16;54(6):1334-1346. doi: 10.1021/acs.accounts.0c00713. Epub 2021 Feb 26. Acc Chem Res. 2021. PMID: 33635621 Free article.
Machine learning accelerates MD-based binding pose prediction between ligands and proteins.
Terayama K, Iwata H, Araki M, Okuno Y, Tsuda K. Terayama K, et al. Bioinformatics. 2018 Mar 1;34(5):770-778. doi: 10.1093/bioinformatics/btx638. Bioinformatics. 2018. PMID: 29040432 Free PMC article.
AVAILABILITY AND IMPLEMENTATION: Code and data are available on GitHub at https://github.com/tsudalab/bpbi. CONTACT: terayama@cbms.k.u-tokyo.ac.jp or tsuda@k.u-tokyo.ac.jp. SUPPLEMENTARY INFORMATION: Supplementary data are available at Bioinformatics online.. …
AVAILABILITY AND IMPLEMENTATION: Code and data are available on GitHub at https://github.com/tsudalab/bpbi. CONTACT: terayama@cbms. …
ChemTS: an efficient python library for de novo molecular generation.
Yang X, Zhang J, Yoshizoe K, Terayama K, Tsuda K. Yang X, et al. Among authors: terayama k. Sci Technol Adv Mater. 2017 Nov 24;18(1):972-976. doi: 10.1080/14686996.2017.1401424. eCollection 2017. Sci Technol Adv Mater. 2017. PMID: 29435094 Free PMC article.
NMR-TS: de novo molecule identification from NMR spectra.
Zhang J, Terayama K, Sumita M, Yoshizoe K, Ito K, Kikuchi J, Tsuda K. Zhang J, et al. Among authors: terayama k. Sci Technol Adv Mater. 2020 Jul 30;21(1):552-561. doi: 10.1080/14686996.2020.1793382. Sci Technol Adv Mater. 2020. PMID: 32939179 Free PMC article.
205 results