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Article Dans Une Revue Digital Discovery Année : 2023

Definition and exploration of realistic chemical spaces using the connectivity and cyclic features of ChEMBL and ZINC

Résumé

For the generation of realistic molecules, we introduce and stress the importance of a new filter based on cyclic features, in addition to connectivity feature filtering (based on ECFP4).

Dates et versions

hal-04241464 , version 1 (17-03-2023)
hal-04241464 , version 2 (13-10-2023)

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Citer

Thomas Cauchy, Jules Leguy, Benoit da Mota. Definition and exploration of realistic chemical spaces using the connectivity and cyclic features of ChEMBL and ZINC. Digital Discovery, 2023, 2 (3), pp.736-747. ⟨10.1039/D2DD00092J⟩. ⟨hal-04241464v2⟩
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