Using Generative Modeling to Endow with Potency Initially Inert Compounds with Good Bioavailability and Low Toxicity

In the early stages of drug development, large chemical libraries are typically screened to identify compounds of promising potency against the chosen targets. Often, however, the resulting hit compounds tend to have poor drug metabolism and pharmacokinetics (DMPK), with negative developability feat...

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Veröffentlicht in:	Journal of chemical information and modeling 2024-02, Vol.64 (3), p.590-596
Hauptverfasser:	Horne, Robert I., Wilson-Godber, Jared, González Díaz, Alicia, Brotzakis, Z. Faidon, Seal, Srijit, Gregory, Rebecca C., Possenti, Andrea, Chia, Sean, Vendruscolo, Michele
Format:	Artikel
Sprache:	eng
Schlagworte:	alpha-Synuclein - chemistry Application Note Bioavailability Biological Availability Drug Discovery Machine learning Modelling Parkinson's disease Small Molecule Libraries - pharmacology
Online-Zugang:	Volltext
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