English (United Kingdom)

https://curated-unify.zendy.io/wp-json/zendy-region/v1/featured_content/oa?rat=en

https://curated-unify.zendy.io/wp-json/zendy-region/v1/highlighted_journal/

Global: Zendy Plus annual

Presents the access of premium content as premium feature

Premium Content

Presents the keyphrase highlighting as premium feature

Keyphrase Highlighting

Presents the summarisation as premium feature

Summarisation

Insights

Presents the pdf analysis as premium feature

PDF Analysis

Presents the zaia usage as premium feature

ZAIA

Global: Zendy Tools annual

Global: Zendy Free Plan

Global: Zendy Tools monthly

Global: Zendy Plus monthly

Due to diverse reasons, most drug candidates cannot eventually become marketed drugs. Developing reliable computational methods for prediction of drug-likeness of candidate compounds is of vital importance to improve the success rate of drug discovery and development. In this study, we used a fully connected neural networks (FNN) to construct drug-likeness classification models with deep autoencoder to initialize model parameters. We collected datasets of drugs (represented by ZINC World Drug), bioactive molecules (represented by MDDR and WDI), and common molecules (represented by ZINC All Purchasable and ACD). Compounds were encoded with MOLD2 two-dimensional structure descriptors. The classification accuracies of drug-like/non-drug-like model are 91.04% on WDI/ACD databases, and 91.20% on MDDR/ZINC, respectively. The performance of the models outperforms previously reported models. In addition, we develop a drug/non-drug-like model (ZINC World Drug vs. ZINC All Purchasable), which distinguishes drugs and common compounds, with a classification accuracy of 96.99%. Our work shows that by using high-latitude molecular descriptors, we can apply deep learning technology to establish state-of-the-art drug-likeness prediction models.

Prediction of Drug-Likeness Using Deep Autoencoder Neural Networks