4 papers · ranked by Valyu relevance
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Protein-ligand interaction prediction with proteochemometric (PCM) models can provide valuable insights during early drug discovery and chemical safety assessment. These models have benefitted from the large amount of data available in bioactivity databases. However, an issue that is often overlooked when using this…
Julian Ivanov, Alan Lipkus, Haitao Chen, Chris Aultman + 3 more
A novel bibliometric methodology based on natural language data processing for identifying emerging topics in science is presented. Along with the usual practice of data collection and preprocessing, our method includes a natural language processing (NLP) technique and an innovative mathematical function data…
Sanjar Adilov
Generative neural networks have shown promising results in de novo drug design. Recent studies suggest that one of the efficient ways to produce novel molecules matching target properties is to model SMILES sequences using deep learning in a way similar to language modeling in natural language processing. In this…
Pulan Yu
Associative classification mining (ACM) integrating association rule mining and classification has become a significant tool for knowledge discovery, especially in the chemical domain. Its major advantage is providing high accuracy as well as chemically interpretable models. Additionally, it is able to find…