Machine learning methods for small data challenges in molecular science

B Dou, Z Zhu, E Merkurjev, L Ke, L Chen… - Chemical …, 2023‏ - ACS Publications
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 …

Evaluation of free online ADMET tools for academic or small biotech environments

J Dulsat, B López-Nieto, R Estrada-Tejedor, JI Borrell - Molecules, 2023‏ - mdpi.com
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 …

Per-and polyfluoroalkyl substances (PFAS) in PubChem: 7 million and growing

EL Schymanski, J Zhang, PA Thiessen… - Environmental …, 2023‏ - ACS Publications
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) …

Concepts of artificial intelligence for computer-assisted drug discovery

X Yang, Y Wang, R Byrne, G Schneider… - Chemical …, 2019‏ - ACS Publications
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 …

Artificial intelligence and machine learning‐aided drug discovery in central nervous system diseases: State‐of‐the‐arts and future directions

S Vatansever, A Schlessinger, D Wacker… - Medicinal research …, 2021‏ - Wiley Online Library
Neurological disorders significantly outnumber diseases in other therapeutic areas.
However, develo** drugs for central nervous system (CNS) disorders remains the most …

Recent advances in fluorescent probes for lipid droplets

Y Zhao, W Shi, X Li, H Ma - Chemical Communications, 2022‏ - pubs.rsc.org
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 …

SwissADME: a free web tool to evaluate pharmacokinetics, drug-likeness and medicinal chemistry friendliness of small molecules

A Daina, O Michielin, V Zoete - Scientific reports, 2017‏ - nature.com
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 …

Algebraic graph-assisted bidirectional transformers for molecular property prediction

D Chen, K Gao, DD Nguyen, X Chen, Y Jiang… - Nature …, 2021‏ - nature.com
The ability of molecular property prediction is of great significance to drug discovery, human
health, and environmental protection. Despite considerable efforts, quantitative prediction of …

MetFrag relaunched: incorporating strategies beyond in silico fragmentation

C Ruttkies, EL Schymanski, S Wolf, J Hollender… - Journal of …, 2016‏ - Springer
Background The in silico fragmenter MetFrag, launched in 2010, was one of the first
approaches combining compound database searching and fragmentation prediction for …

PEG-PCL-based nanomedicines: A biodegradable drug delivery system and its application

P Grossen, D Witzigmann, S Sieber… - Journal of Controlled …, 2017‏ - Elsevier
The lack of efficient therapeutic options for many severe disorders including cancer spurs
demand for improved drug delivery technologies. Nanoscale drug delivery systems based …