DL-CYP Prediction Server

Introduction of DL-CYP
DL-CYP prediction server is a free web tool to evaluate the tendency of small molecules to inhibit five CYP450 major isoforms, namely 1A2, 2C9, 2C19, 2D6, and 3A4. It is based on a deep autoencoder multi-task neural network, which trained on more than 13000 compounds of AID: 1851 dataset from PubChem Bioassay Database. This model outperformed traditional machine learning methods and other previously reported CYP450 inhibitor classifiers.

For details about development and validation of the two models, please refer to this paper: Prediction of human cytochrome P450 inhibition using a multi-task deep autoencoder neural network. Molecular Pharmaceutics, 2018. DOI: 10.1021/acs.molpharmaceut.8b00110

Developed and maintained by the Center for Life Science (CLS) , Center for Quantitative Biology (CQB) and Molecular Design Laboratory (MDL) of PKU | Peking University.

Input molecule data
Input File
Model Type

1. The format of an input file is allowed, such as "*.smi", "*.mol", "*.mol2", "*.sdf"; The size of an input file is less than 200KB;
2. This web server is freely accessible to academics. For industry, please send inquires to jfpei@pku.edu.cn.