Dr.Emb Appyter: A web platform for drug discovery using embedding vectors

초록

Using embedding methods, compounds with similar properties will be closely located in latent space, and these embedding vectors can be used to find other compounds with similar properties based on the distance between compounds. However, they often require computational resources and programming skills. Here we develop Dr.Emb Appyter, a user-friendly web-based chemical compound search platform for drug discovery without any technical barriers. It uses embedding vectors to identify compounds similar to a given query in the embedding space. Dr.Emb Appyter provides various types of embedding methods, such as fingerprinting, SMILES, and transcriptional response-based methods, and embeds numerous compounds using them. The Faiss-based search system efficiently finds the closest compounds of query in the library. Additionally, Dr.Emb Appyter offers information on the top compounds; visualizes the results with 3D scatter plots, heatmaps, and UpSet plots; and analyses the results using a drug-set enrichment analysis. Dr.Emb Appyter is freely available at . Dr.Emb Appyter is a user-friendly web platform for drug discovery that uses embedding vectors to map chemical compounds and locate similar compounds closely in latent space. It efficiently identifies closely located compounds of query compounds using Faiss and provides visualizations such as 3D scatter plots, heatmaps, UpSet plots, and Drug-Set Enrichment Analysis. image

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