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- W3210388045 endingPage "382" @default.
- W3210388045 startingPage "349" @default.
- W3210388045 abstract "Artificial intelligence has seen an incredibly fast development in recent years. Many novel technologies for property prediction of drug molecules as well as for the design of novel molecules were introduced by different research groups. These artificial intelligence-based design methods can be applied for suggesting novel chemical motifs in lead generation or scaffold hopping as well as for optimization of desired property profiles during lead optimization. In lead generation, broad sampling of the chemical space for identification of novel motifs is required, while in the lead optimization phase, a detailed exploration of the chemical neighborhood of a current lead series is advantageous. These different requirements for successful design outcomes render different combinations of artificial intelligence technologies useful. Overall, we observe that a combination of different approaches with tailored scoring and evaluation schemes appears beneficial for efficient artificial intelligence-based compound design." @default.
- W3210388045 created "2021-11-08" @default.
- W3210388045 creator A5007864658 @default.
- W3210388045 creator A5042738116 @default.
- W3210388045 creator A5061787871 @default.
- W3210388045 date "2021-11-04" @default.
- W3210388045 modified "2023-10-13" @default.
- W3210388045 title "Artificial Intelligence in Compound Design" @default.
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