Journal of chemical information and modeling
Dec 26, 2024
In recent years, the deep learning (DL) technique has rapidly developed and shown great success in scoring the protein-ligand binding affinities. The protein-ligand conformation optimization based on DL-derived scoring functions holds broad applicati...
Journal of chemical information and modeling
Dec 25, 2024
Enzymes are ubiquitous catalysts with enormous application potential in biomedicine, green chemistry, and biotechnology. However, accurately predicting whether a molecule serves as a substrate for a specific enzyme, especially for novel entities, rem...
Journal of chemical information and modeling
Dec 23, 2024
Machine learning (ML) methods provide a pathway to accurately predict molecular properties, leveraging patterns derived from structure-property relationships within materials databases. This approach holds significant importance in drug discovery and...
Journal of chemical information and modeling
Dec 19, 2024
Peptides are crucial in biological processes and therapeutic applications. Given their importance, advancing our ability to predict peptide properties is essential. In this study, we introduce Multi-Peptide, an innovative approach that combines trans...
Journal of chemical information and modeling
Dec 19, 2024
The application of deep learning technology in the field of materials science provides a new method for predicting the adsorption energy of high-performance alloy catalysts in hydrogen evolution reactions and material discovery. The activity and sele...
Journal of chemical information and modeling
Dec 17, 2024
Rare diseases (RDs), affecting 300 million people globally, present a daunting public health challenge characterized by complexity, limited treatment options, and diagnostic hurdles. Despite legislative efforts, such as the 1983 US Orphan Drug Act, m...
Journal of chemical information and modeling
Dec 17, 2024
Accurate identification of adenosine triphosphate (ATP) binding sites is crucial for understanding cellular functions and advancing drug discovery, particularly in targeting kinases for cancer treatment. Existing methods face significant challenges d...
Journal of chemical information and modeling
Dec 17, 2024
Large language models (LLMs) have transformed natural language processing, enabling advanced human-machine communication. Similarly, in computational biology, protein sequences are interpreted as natural language, facilitating the creation of protein...
Journal of chemical information and modeling
Dec 17, 2024
A challenge to materials discovery is the identification of the physical features that are most correlated to a given target material property without redundancy. Such variables necessarily comprise the optimal search domain in subsequent material de...
Journal of chemical information and modeling
Dec 17, 2024
Numerous studies show that circular RNA (circRNA) functions as a sponge for microRNA (miRNA), significantly regulating gene expression by interacting with miRNA, which in turn affects the progression of human diseases. Traditional experimental approa...