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Machine learning methods for small data challenges in molecular science
Small data are often used in scientific and engineering research due to the presence of
various constraints, such as time, cost, ethics, privacy, security, and technical limitations in …
various constraints, such as time, cost, ethics, privacy, security, and technical limitations in …
Evaluation of free online ADMET tools for academic or small biotech environments
For a new molecular entity (NME) to become a drug, it is not only essential to have the right
biological activity also be safe and efficient, but it is also required to have a favorable …
biological activity also be safe and efficient, but it is also required to have a favorable …
Per-and polyfluoroalkyl substances (PFAS) in PubChem: 7 million and growing
Per-and polyfluoroalkyl substances (PFAS) are of high concern, with calls to regulate them
as a class. In 2021, the Organisation for Economic Co-operation and Development (OECD) …
as a class. In 2021, the Organisation for Economic Co-operation and Development (OECD) …
Concepts of artificial intelligence for computer-assisted drug discovery
Artificial intelligence (AI), and, in particular, deep learning as a subcategory of AI, provides
opportunities for the discovery and development of innovative drugs. Various machine …
opportunities for the discovery and development of innovative drugs. Various machine …
Artificial intelligence and machine learning‐aided drug discovery in central nervous system diseases: State‐of‐the‐arts and future directions
Neurological disorders significantly outnumber diseases in other therapeutic areas.
However, develo** drugs for central nervous system (CNS) disorders remains the most …
However, develo** drugs for central nervous system (CNS) disorders remains the most …
Recent advances in fluorescent probes for lipid droplets
Lipid droplets (LDs) have been known as a non-negligible cellular organelle for lipid storage
and metabolism. Fluorescent probes for imaging LDs would be paramount for depicting their …
and metabolism. Fluorescent probes for imaging LDs would be paramount for depicting their …
SwissADME: a free web tool to evaluate pharmacokinetics, drug-likeness and medicinal chemistry friendliness of small molecules
To be effective as a drug, a potent molecule must reach its target in the body in sufficient
concentration, and stay there in a bioactive form long enough for the expected biologic …
concentration, and stay there in a bioactive form long enough for the expected biologic …
Algebraic graph-assisted bidirectional transformers for molecular property prediction
The ability of molecular property prediction is of great significance to drug discovery, human
health, and environmental protection. Despite considerable efforts, quantitative prediction of …
health, and environmental protection. Despite considerable efforts, quantitative prediction of …
MetFrag relaunched: incorporating strategies beyond in silico fragmentation
Background The in silico fragmenter MetFrag, launched in 2010, was one of the first
approaches combining compound database searching and fragmentation prediction for …
approaches combining compound database searching and fragmentation prediction for …
PEG-PCL-based nanomedicines: A biodegradable drug delivery system and its application
The lack of efficient therapeutic options for many severe disorders including cancer spurs
demand for improved drug delivery technologies. Nanoscale drug delivery systems based …
demand for improved drug delivery technologies. Nanoscale drug delivery systems based …