DEEPCYPs is an online platform for the prediction of cytochrome activity powered by a multitask FP-GNN deep learning architecture. Users can draw a structure online, input or upload structures in SMILES format to conveniently predict the inhibitory activity and selectivity of molecules against five major CYP isoforms (e.g., CYP1A2, CYP2C19, CYP2C9, CYP2D6, and CYP3A4).
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Cytochrome P450 (CYP) is a superfamily of heme-containing oxidase enzymes found in the smooth endoplasmic reticulum and mitochondria of liver cells and intestines. Five CYPs isoforms (CYP1A2, CYP2C9, CYP2C19, CYP 2D6, and CYP3A4) are responsible for nearly 90% of metabolic reactions. Avoiding the inhibition of drug-metabolizing CYPs is a major challenge in drug development, as inhibiting these CYP isoforms may lead to drug-drug interactions and significant adverse effects. Therefore, determining the potential for CYPs inhibition is crucial for drug discovery and development. The DEEPCYPs online platform can promote the prediction of drug-drug interactions in clinical practice and could be used to rule out inappropriate compounds in the early stages of drug discovery and/or identify new CYPs inhibitors.
