A neural network based virtual screening of cytochrome P450 3A4 inhibitors.

ID: ALA1135043

Journal: Bioorg Med Chem Lett

Title: A neural network based virtual screening of cytochrome P450 3A4 inhibitors.

Authors: Molnar L, Keseru GM.

Abstract: A virtual screening test to identify potential CP450 3A4 inhibitors has been developed. Molecular structures of inhibitors and non-inhibitors available in the Genetest database were represented using 2D Unity fingerprints and a feedforward neural network was trained to classify molecules regarding their inhibitory activity. Validation tests revealed that our neural net recognizes at least 89% of 3A4 inhibitors and suggest using this methodology in our virtual screening protocol.

CiteXplore: 11814811

DOI: 10.1016/s0960-894x(01)00771-5

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