The application of Machine Learning to cheminformatics is a large and active field of research, but there exist few papers which discuss whether ensembles of different Machine Learning methods can improve upon the performance of their component metho...
BACKGROUND: Systems approaches to studying drug-side-effect (drug-SE) associations are emerging as an active research area for both drug target discovery and drug repositioning. However, a comprehensive drug-SE association knowledge base does not exi...
BACKGROUND: Ontology-based enrichment analysis aids in the interpretation and understanding of large-scale biological data. Ontologies are hierarchies of biologically relevant groupings. Using ontology annotations, which link ontology classes to biol...
High-throughput compound screening is time and resource consuming, and considerable effort is invested into screening compound libraries, profiling, and selecting the most promising candidates for further testing. Active-learning methods assist the s...
The amount of biomedical literature has been increasing rapidly during the last decade. Text mining techniques can harness this large-scale data, shed light onto complex drug mechanisms, and extract relation information that can support computational...
Bioorganic & medicinal chemistry letters
Nov 7, 2014
The great majority of molecular modeling tasks require the construction of a model that is then used to evaluate new compounds. Although various types of these models exist, at some stage, they all use knowledge about the activity of a given group of...
Drug discovery remains a slow and expensive process that involves many steps, from detecting the target structure to obtaining approval from the Food and Drug Administration (FDA), and is often riddled with safety concerns. Accurate prediction of how...
Journal of controlled release : official journal of the Controlled Release Society
Aug 10, 2025
The lymphatic system hosts a large number of therapeutic targets that can be used to modulate a wide range of diseases including cancers, autoimmune and inflammatory disorders, infectious diseases and metabolic syndrome; however, drug access to the l...
The partitioning of molecules between an aqueous and an organic medium is of major interest for pharmaceutical development and the chemical industry. It characterizes the impact of substances to the environment and to humans, e.g., their accumulation...
Environmental pollution (Barking, Essex : 1987)
Aug 1, 2025
Pharmaceuticals and personal care products (PPCPs) are widely used in various industrial and commercial products, contributing to their substantial presence in the environment. In recent years, numerous studies have focused on the environmental behav...
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