Chemical research in toxicology
Jun 16, 2023
The search for chemical hit material is a lengthy and increasingly expensive drug discovery process. To improve it, ligand-based quantitative structure-activity relationship models have been broadly applied to optimize primary and secondary compound ...
Journal of chemical information and modeling
Jun 15, 2023
Deep learning generative models are now being applied in various fields including drug discovery. In this work, we propose a novel approach to include target 3D structural information in molecular generative models for structure-based drug design. Th...
Therapeutic innovation & regulatory science
Jun 13, 2023
Artificial Intelligence (AI) and Machine Learning (ML) are making headlines in medical research, especially in drug discovery, digital imaging, disease diagnostics, genetic testing, and optimal care pathway (personalized care). However, the potential...
Chembiochem : a European journal of chemical biology
Jun 13, 2023
Artificial intelligence (AI) in the form of deep learning has promise for drug discovery and chemical biology, for example, to predict protein structure and molecular bioactivity, plan organic synthesis, and design molecules de novo. While most of th...
Chemical research in toxicology
Jun 10, 2023
Unpredicted human organ level toxicity remains one of the major reasons for drug clinical failure. There is a critical need for cost-efficient strategies in the early stages of drug development for human toxicity assessment. At present, artificial in...
BMC bioinformatics
Jun 9, 2023
BACKGROUND: GPR151 is a kind of protein belonging to G protein-coupled receptor family that is closely associated with a variety of physiological and pathological processes.The potential use of GPR151 as a therapeutic target for the management of met...
Drug research
Jun 5, 2023
The continuous implementation of Artificial Intelligence (AI) in multiple scientific domains and the rapid advancement in computer software and hardware, along with other parameters, have rapidly fuelled this development. The technology can contribut...
IEEE/ACM transactions on computational biology and bioinformatics
Jun 5, 2023
In silico machine learning based prediction of drug functions considering the drug properties would substantially enhance the speed and reduce the cost of identifying promising drug leads. The drug function prediction capability of different drug pro...
Chemical communications (Cambridge, England)
May 30, 2023
We combined a library of medium-sized molecules with iterative screening using multiple machine learning algorithms that were ligand-based, which resulted in a large increase of the hit rate against a protein-protein interaction target. This was demo...
Current opinion in chemical biology
May 29, 2023
Among the large series of marine natural products (MNPs), sulfur-containing MNPs have emerged as potential therapeutic agents for the treatment of a range of diseases. Herein, we reviewed 95 new sulfur-containing MNPs isolated during the period betwe...