Regulatory toxicology and pharmacology : RTP
Apr 30, 2021
Predicting the toxicity of chemicals to various fish species through chemometric approach is crucial for ecotoxicological assessment of existing as well as not yet synthesized chemicals. This paper reports a quantitative structure-activity/toxicity r...
The journal of physical chemistry letters
Apr 27, 2021
Deep learning (DL) provides opportunities for the identification of drug-target interactions (DTIs). The challenges of applying DL lie primarily with the lack of interpretability. Also, most of the existing DL-based methods formulate the drug and tar...
Epigenetic targets are of significant importance in drug discovery research, as demonstrated by the eight approved epigenetic drugs for treatment of cancer and the increasing availability of chemogenomic data related to epigenetics. This data represe...
Journal of molecular graphics & modelling
Mar 13, 2021
Fused tricyclic organic compounds are an important class of organic electronic materials. In designing molecules for organic electronics, knowing what chemical structure that be used to tune the molecular property is one of the keys that can help to ...
Permeation through the blood-brain barrier (BBB) is among the most important processes controlling the pharmacokinetic properties of drugs and other bioactive compounds. Using the fragmental (substructural) descriptors representing the occurrence num...
First-principles-based exploration of chemical space deepens our understanding of chemistry and might help with the design of new molecules, materials or experiments. Due to the computational cost of quantum chemistry methods and the immense number o...
SAR and QSAR in environmental research
Jul 2, 2020
The -octanol/buffer solution distribution coefficient (or -octanol/water partition coefficient) is of critical importance for measuring lipophilicity of drug candidates. After 4885 molecular descriptor generation, 15 molecular descriptors were select...
High-throughput X-ray diffraction (XRD) is one of the most indispensable techniques to accelerate materials research. However, the conventional XRD analysis with a large beam spot size may not best appropriate in a case for characterizing organic mat...
Unidentified peaks remain a major problem in untargeted metabolomics by LC-MS/MS. Confidence in peak annotations increases by combining MS/MS matching and retention time. We here show how retention times can be predicted from molecular structures. Tw...
The accurate modeling and prediction of small molecule properties and bioactivities depend on the critical choice of molecular representation. Decades of informatics-driven research have relied on expert-designed molecular descriptors to establish qu...
Join thousands of healthcare professionals staying informed about the latest AI breakthroughs in medicine. Get curated insights delivered to your inbox.