Abstract： The increasing literature leads to formidable pressure for medical researchers. Most existing recommender approaches mainly depend on text-based information. How to extract and utilize the heterogeneous information, especially the graphic ones, to improve the recommender is worthy of further exploring. To this end, we establish a document-to-document recommender system for medical literature (D2D-MR). Specifically, we proposed HB-GED, the Half-branch GED algorithm, and the bipartite-graph-based algorithm for solving the molecule similarity and the paper similarity, respectively. Experimental results on real-world datasets demonstrate the effectiveness of the proposed recommender system. The Full Article Link: Doc-to-Doc Recommender for Medical Literature with Similarity of Molecule Graphs | IEEE Conference Publication | IEEE...

Abstract: Molecular scaffolds are widely used in drug design. Many methods and tools have been developed to utilize the information in scaffolds. Scaffold diversification is frequently used by medicinal chemists in tasks such as lead compound optimization, but tools for scaffold diversification are still lacking. Here, we propose AIScaffold , a web-based tool for scaffold diversification using the deep generative model. This tool can perform large-scale (up to 500,000 molecules) diversification in several minutes and recommend the top 500 (top 0.1%) molecules. Features such as site-specific diversification are also supported. This tool can facilitate the scaffold diversification process for medicinal chemists, thereby accelerating drug design. The Full Article Link: Journal of Chemical Information and Modeling | Vol 61, No 1 (acs.org)  ...