Journal of chemical information and modeling
Dec 16, 2024
It stands to reason that the amount and the quality of data are of key importance for setting up accurate artificial intelligence (AI)-driven models. Among others, a fundamental aspect to consider is the bias introduced during sample selection in dat...
Journal of chemical information and modeling
Dec 16, 2024
Modeling adsorbates on single-crystal metals is critical in rational catalyst design and other research that requires detailed thermochemistry. First-principles simulations via density functional theory (DFT) are among the prevalent tools to acquire ...
Journal of chemical information and modeling
Dec 12, 2024
Predicting the properties for unseen materials exclusively on the basis of the chemical formula before synthesis and characterization has advantages for research and resource planning. This can be achieved using suitable structure-free encoding and m...
Journal of chemical information and modeling
Dec 11, 2024
Cytotoxicity is essential in drug discovery, enabling early evaluation of toxic compounds during screenings to minimize toxicological risks. assays support high-throughput screening, allowing for efficient detection of toxic substances while conside...
Journal of chemical information and modeling
Dec 10, 2024
Kinase inhibitors are an important class of anticancer drugs, with 80 inhibitors clinically approved and >100 in active clinical testing. Most bind competitively in the ATP-binding site, leading to challenges with selectivity for a specific kinase, r...
Journal of chemical information and modeling
Dec 10, 2024
While data curation principles and practices are a major topic in data science, they are often not explicitly considered in machine learning (ML) applications in chemistry. We have been interested in evaluating the potential effects of data curation ...
Journal of chemical information and modeling
Dec 9, 2024
With the advancement of deep learning (DL) methods in chemistry and materials science, the interpretability of DL models has become a critical issue in elucidating quantitative (molecular) structure-property relationships. Although attention mechanis...
Journal of chemical information and modeling
Dec 8, 2024
Thanks to the growing interest in computer-aided synthesis planning (CASP), a wide variety of retrosynthesis and retrobiosynthesis tools have been developed in the past decades. However, synthesis planning tools for multistep chemoenzymatic reactions...
Journal of chemical information and modeling
Dec 3, 2024
We present an artificial intelligence-guided approach to design durable and chemically recyclable ring-opening polymerization (ROP) class polymers. This approach employs a genetic algorithm (GA) that designs new monomers and then utilizes virtual for...
Journal of chemical information and modeling
Nov 27, 2024
Cyanobacteria strains have the potential to produce bioactive compounds that can be used in therapeutics and bioremediation. Therefore, compiling all information about these compounds to consider their value as bioresources for industrial and researc...