Journal of chemical information and modeling
Aug 11, 2025
The processing of chemical information by computational intelligence methods faces the challenge of the structural complexity of molecular graphs. These graphs are not amenable to being represented in a suitable way for such methods. The most popular...
Journal of chemical information and modeling
May 12, 2025
Utilizing large Language models (LLMs) for handling scientific information comes with risk of the outputs not matching expectations, commonly called hallucinations. To fully utilize LLMs in research requires improving their accuracy, avoiding halluci...
MOTIVATION: Molecular property prediction with deep learning has accelerated drug discovery and retrosynthesis. However, the shortage of labeled molecular data and the challenge of generalizing across the vast chemical spaces pose significant hurdles...
Integrative biology : quantitative biosciences from nano to macro
Jan 8, 2025
Neurodegenerative disorders are characterised by progressive damage to neurons that leads to cognitive impairment and motor dysfunction. Current treatment options focus only on symptom management and palliative care, without addressing their root cau...
Nihon yakurigaku zasshi. Folia pharmacologica Japonica
Jan 1, 2025
In recent years, the rapid development of generative AI has given rise to a variety of services such as machine translation, sentence summarization, and programming code generation. In drug discovery, generative AI and chemoinformatics have been used...
Methods in molecular biology (Clifton, N.J.)
Jan 1, 2025
The recent advancements in machine learning and the new availability of large chemical datasets made the development of tools and protocols for computational chemistry a topic of high interest. In this chapter a standard procedure to develop Quantita...
Recently, remarkable progress has been achieved in artificial intelligence (AI), including machine learning. Various AI models have been proposed for drug discovery, including the design of small molecules, activity prediction, and three-dimensional ...
Combinatorial chemistry & high throughput screening
Jan 1, 2023
BACKGROUND: Osteoporosis is a prevalent disease for the aged population. Chinese herbderived natural compounds have anti-osteoporosis effects. Due to the complexity of chemical ingredients and natural products, it is necessary to develop a high-throu...
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