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Thakkar, Amol; Chadimová, Veronika; Bjerrum, Esben Jannik; Engkvist, Ola; Reymond, Jean-Louis (2021). Retrosynthetic accessibility score (RAscore) – rapid machine learned synthesizability classification from AI driven retrosynthetic planning. Chemical Science, 12(9), pp. 3339-3349. The Royal Society of Chemistry 10.1039/D0SC05401A
Arús-Pous, Josep; Patronov, Atanas; Bjerrum, Esben Jannik; Tyrchan, Christian; Reymond, Jean-Louis; Chen, Hongming; Engkvist, Ola (2020). SMILES-based deep generative scaffold decorator for de-novo drug design. Journal of cheminformatics, 12(1) Springer 10.1186/s13321-020-00441-8
Thakkar, Amol; Selmi, Nidhal; Reymond, Jean-Louis; Engkvist, Ola; Bjerrum, Esben Jannik (2020). “Ring Breaker”: Neural Network Driven Synthesis Prediction of the Ring System Chemical Space. Journal of medicinal chemistry, 63(16), pp. 8791-8808. American Chemical Society 10.1021/acs.jmedchem.9b01919
Thakkar, Amol; Kogej, Thierry; Reymond, Jean-Louis; Engkvist, Ola; Bjerrum, Esben Jannik (2020). Datasets and their influence on the development of computer assisted synthesis planning tools in the pharmaceutical domain. Chemical Science, 11(1), pp. 154-168. The Royal Society of Chemistry 10.1039/C9SC04944D
Arús-Pous, Josep; Johansson, Simon Viet; Prykhodko, Oleksii; Bjerrum, Esben Jannik; Tyrchan, Christian; Reymond, Jean-Louis; Chen, Hongming; Engkvist, Ola (2019). Randomized SMILES strings improve the quality of molecular generative models. Journal of cheminformatics, 11(1) Springer 10.1186/s13321-019-0393-0
