These tools will no longer be maintained as of December 31, 2024. Archived website can be found here. PubMed4Hh GitHub repository can be found here. Contact NLM Customer Service if you have questions.
6. Retrosynthesis prediction using an end-to-end graph generative architecture for molecular graph editing. Zhong W; Yang Z; Chen CY Nat Commun; 2023 May; 14(1):3009. PubMed ID: 37230985 [TBL] [Abstract][Full Text] [Related]
7. Molecular Transformer unifies reaction prediction and retrosynthesis across pharma chemical space. Lee AA; Yang Q; Sresht V; Bolgar P; Hou X; Klug-McLeod JL; Butler CR Chem Commun (Camb); 2019 Oct; 55(81):12152-12155. PubMed ID: 31497831 [TBL] [Abstract][Full Text] [Related]
8. Improving the performance of models for one-step retrosynthesis through re-ranking. Lin MH; Tu Z; Coley CW J Cheminform; 2022 Mar; 14(1):15. PubMed ID: 35292121 [TBL] [Abstract][Full Text] [Related]
10. Reagent prediction with a molecular transformer improves reaction data quality. Andronov M; Voinarovska V; Andronova N; Wand M; Clevert DA; Schmidhuber J Chem Sci; 2023 Mar; 14(12):3235-3246. PubMed ID: 36970100 [TBL] [Abstract][Full Text] [Related]
11. RetroComposer: Composing Templates for Template-Based Retrosynthesis Prediction. Yan C; Zhao P; Lu C; Yu Y; Huang J Biomolecules; 2022 Sep; 12(9):. PubMed ID: 36139164 [TBL] [Abstract][Full Text] [Related]
12. Improving Chemical Reaction Prediction with Unlabeled Data. Xie Y; Zhang Y; Wong KC; Shi M; Peng C Molecules; 2022 Sep; 27(18):. PubMed ID: 36144703 [TBL] [Abstract][Full Text] [Related]
13. Root-aligned SMILES: a tight representation for chemical reaction prediction. Zhong Z; Song J; Feng Z; Liu T; Jia L; Yao S; Wu M; Hou T; Song M Chem Sci; 2022 Aug; 13(31):9023-9034. PubMed ID: 36091202 [TBL] [Abstract][Full Text] [Related]
14. CNN-based two-branch multi-scale feature extraction network for retrosynthesis prediction. Yang F; Liu J; Zhang Q; Yang Z; Zhang X BMC Bioinformatics; 2022 Sep; 23(1):362. PubMed ID: 36056300 [TBL] [Abstract][Full Text] [Related]
15. Data Augmentation and Pretraining for Template-Based Retrosynthetic Prediction in Computer-Aided Synthesis Planning. Fortunato ME; Coley CW; Barnes BC; Jensen KF J Chem Inf Model; 2020 Jul; 60(7):3398-3407. PubMed ID: 32568548 [TBL] [Abstract][Full Text] [Related]
17. Molecule Edit Graph Attention Network: Modeling Chemical Reactions as Sequences of Graph Edits. Sacha M; Błaż M; Byrski P; Dąbrowski-Tumański P; Chromiński M; Loska R; Włodarczyk-Pruszyński P; Jastrzębski S J Chem Inf Model; 2021 Jul; 61(7):3273-3284. PubMed ID: 34251814 [TBL] [Abstract][Full Text] [Related]
18. Deep Retrosynthetic Reaction Prediction using Local Reactivity and Global Attention. Chen S; Jung Y JACS Au; 2021 Oct; 1(10):1612-1620. PubMed ID: 34723264 [TBL] [Abstract][Full Text] [Related]
19. Completing and Balancing Database Excerpted Chemical Reactions with a Hybrid Mechanistic-Machine Learning Approach. Zhang C; Arun A; Lapkin AA ACS Omega; 2024 Apr; 9(16):18385-18399. PubMed ID: 38680356 [TBL] [Abstract][Full Text] [Related]