Machine learning (ML) has become an indispensable tool to predict absorption, distribution, metabolism, and excretion (ADME) properties in pharmaceutical research. ML algorithms are trained on molecular structures and corresponding ADME assay data to...
Journal of chemical information and modeling
36926871
Cytochrome P450 enzymes aid in the elimination of a preponderance of small molecule drugs, but can generate reactive metabolites that may adversely react with protein and DNA and prompt drug candidate attrition or market withdrawal. Previously develo...
Due to the close relationship of diabetes with hypertension reported in various research, a set of pyridine derivatives with US FDA-approved drug cores were designed and integrated by artificial intelligence. Novel pyridines were designed and synth...
International journal of molecular sciences
37511110
Artificial intelligence (AI) is widely explored nowadays, and it gives opportunities to enhance classical approaches in QSAR studies. The aim of this study was to investigate the cytoprotective activity parameter under oxidative stress conditions for...
Journal of chemical information and modeling
37651152
Recently emerging generative AI models enable us to produce a vast number of compounds for potential applications. While they can provide novel molecular structures, the synthetic feasibility of the generated molecules is often questioned. To address...
Journal of chemical information and modeling
37625081
A key aspect of producing accurate and reliable machine learning models for the prediction of properties of quantum chemistry (QC) data is identifying possible data characteristics that may negatively influence model training. In previous work, we id...
Determining which substances on the global market could be classified as persistent, mobile and toxic (PMT) substances or very persistent, very mobile (vPvM) substances is essential to prevent or reduce drinking water contamination from them. This st...
Computational de novo drug design is a challenging issue in medicine, and it is desirable to consider all of the relevant information of the biological systems in a disease state. Here, we propose a novel computational method to generate drug candida...
Journal of biomolecular structure & dynamics
37723894
Determining the structure-odor relationship has always been a very challenging task. The main challenge in investigating the correlation between the molecular structure and its associated odor is the ambiguous and obscure nature of verbally defined o...
SLAS discovery : advancing life sciences R & D
37839522
MicroRNAs (miRNAs) play a crucial role in post-transcriptional gene regulation and have been implicated in various diseases, including cancers and lung disease. In recent years, Graph Neural Networks (GNNs) have emerged as powerful tools for analyzin...