Hippo pathway dysregulation occurs in multiple cancers through genetic and nongenetic alterations, resulting in translocation of YAP to the nucleus and activation of the TEAD family of transcription factors. Unlike other oncogenic pathways such as RA...
Chemometrics is widely used to solve various quantitative and qualitative problems in analytical chemistry. A self-optimizing chemometrics method facilitates scientists to exploit the advantages of chemometrics. In this report, a parameter-free suppo...
The rapid development of computational methods and the increasing volume of chemical and biological data have contributed to an immense growth in chemical research. This field of study is known as "chemoinformatics," which is a discipline that uses m...
One of the major drawbacks of cheminformatics is a large amount of information present in the datasets. In the majority of cases, this information contains redundant instances that affect the analysis of similarity measurements with respect to drug d...
Journal of chemical information and modeling
Aug 18, 2020
The development of molecular descriptors is a central challenge in cheminformatics. Most approaches use algorithms that extract atomic environments or end-to-end machine learning. However, a looming question is that how do these approaches compare wi...
While a plethora of different protein-ligand docking protocols have been developed over the past twenty years, their performances greatly depend on the provided input protein-ligand pair. In this study, we developed a machine-learning model that uses...
At the early stages of the drug discovery, molecule toxicity prediction is crucial to excluding drug candidates that are likely to fail in clinical trials. In this paper, we presented a novel molecular representation method and developed a correspond...
Drug metabolism is determined by the biochemical and physiological properties of the drug molecule. To improve the performance of a drug property prediction model, it is important to extract complex molecular dynamics from limited data. Recent machin...
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...
Spectrochimica acta. Part A, Molecular and biomolecular spectroscopy
Apr 21, 2020
Remote identification of illegal plantations of Cannabis sativa Linnaeus is an important task for the Brazilian Federal Police. The current analytical methodology is expensive and strongly dependent on the expertise of the forensic investigator. A fa...
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