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Representing Catalytic Mechanisms with Rule Composition.
Andersen JL, Fagerberg R, Flamm C, Fontana W, Kolčák J, Laurent CVFP, Merkle D, Nøjgaard N. Andersen JL, et al. Among authors: merkle d. J Chem Inf Model. 2022 Nov 28;62(22):5513-5524. doi: 10.1021/acs.jcim.2c00426. Epub 2022 Nov 3. J Chem Inf Model. 2022. PMID: 36326605
Graph transformation for enzymatic mechanisms.
Andersen JL, Fagerberg R, Flamm C, Fontana W, Kolčák J, Laurent CVFP, Merkle D, Nøjgaard N. Andersen JL, et al. Among authors: merkle d. Bioinformatics. 2021 Jul 12;37(Suppl_1):i392-i400. doi: 10.1093/bioinformatics/btab296. Bioinformatics. 2021. PMID: 34252947 Free PMC article.
Generic Context-Aware Group Contributions.
Flamm C, Hellmuth M, Merkle D, Nojgaard N, Stadler PF. Flamm C, et al. Among authors: merkle d. IEEE/ACM Trans Comput Biol Bioinform. 2022 Jan-Feb;19(1):429-442. doi: 10.1109/TCBB.2020.2998948. Epub 2022 Feb 3. IEEE/ACM Trans Comput Biol Bioinform. 2022. PMID: 32750852
Chemical Transformation Motifs-Modelling Pathways as Integer Hyperflows.
Andersen JL, Flamm C, Merkle D, Stadler PF. Andersen JL, et al. Among authors: merkle d. IEEE/ACM Trans Comput Biol Bioinform. 2019 Mar-Apr;16(2):510-523. doi: 10.1109/TCBB.2017.2781724. Epub 2017 Dec 11. IEEE/ACM Trans Comput Biol Bioinform. 2019. PMID: 29990045
Finding the K best synthesis plans.
Fagerberg R, Flamm C, Kianian R, Merkle D, Stadler PF. Fagerberg R, et al. Among authors: merkle d. J Cheminform. 2018 Apr 5;10(1):19. doi: 10.1186/s13321-018-0273-z. J Cheminform. 2018. PMID: 29623440 Free PMC article.
53 results