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Accurately classifying chemical structures is essential for cheminformatics and bioinformatics, including tasks such as identifying bioactive compounds of interest, screening molecules for toxicity to humans, finding non-organic compounds with desirable material properties, or organizing large chemical libraries for drug discovery or environmental monitoring. However, manual classification is labor-intensive and difficult to scale to large chemical databases. Existing automated approaches either rely on manually constructed classification rules, or are deep learning methods that lack explainability. This work presents an approach that uses generative artificial intelligence to automatically write chemical classifier programs for classes in the Chemical Entities of Biological Interest (ChEBI) database. These programs can be used for efficient deterministic run-time classification of SMILES structures, with natural language explanations. The programs themselves constitute an explainable computable ontological model of chemical class nomenclature, which we call the ChEBI Chemical Class Program Ontology (C3PO). We validated our approach against the ChEBI database, and compared our results against deep learning models and a naive SMARTS pattern based classifier. C3PO outperforms the naive classifier, but does not reach the performance of state of the art deep learning methods. However, C3PO has a number of strengths that complement deep learning methods, including explainability and reduced data dependence. C3PO can be used alongside deep learning classifiers to provide an explanation of the classification, where both methods agree. The programs can be used as part of the ontology development process, and iteratively refined by expert human curators.

August 31, 2021 Artificial intelligence (AI) has been paired with one of the simplest of organisms--the nematode Caenorhabditis elegans--to enlighten the scientific community about the physical and chemical properties of drug compounds with anti-aging effects, according to Brendan Howlin, reader in computational chemistry at the University of Surrey (U.K.). The predictive power of the methodology has just been demonstrated using an established database of small molecules found to extend life in model organisms. The 1,738 compounds in the DrugAge database were broadly separated into flavonoids (e.g., from fruits and vegetables), fatty acids (e.g, omega-3 fatty acids), and those with a carbon-oxygen bond (e.g., alcohol)--all heavily tied to nutrition and lifestyle choices. Pharmaceuticals could be developed based on that nutraceutical knowledge, including the importance of the number of nitrogen atoms, says Howlin. Unlike prior efforts using AI to identify compounds that slow the aging process, Howlin used machine learning to calculate the quantitative structure–activity relationship (QSAR) of molecules.

Neanderthals fed regularly on mussels, fish and other omega-3-rich marine life including seals, which likely impacted their cognitive abilities, a new study claims. Archaeological digs along the Portuguese coast reveal the evidence that our cavemen ancestors had as much fondness for seafood as modern humans today. Both Neanderthals and early Homo sapiens tucked into'surf and turf', from molluscs, crabs, fish, waterfowl and dolphins to horse, goat and red deer, as well as pine nuts. The findings are based on ancient remains in the cave of Figueira Brava, Portugal, dating to roughly 106,000-86,000 years ago – when Neanderthals settled in Europe. Figueira Brava is 18.6 miles (30km) south of Lisbon on the slopes of the Serra da Arrábida, a natural park facing south, about a 45-minute drive from Lisbon'Pretty much every potential source of food that existed in the environment they [Neanderthals] exploited and used it,' said Professor João Zilhão, an expert in palaeolithic archaeology at the University of Barcelona.

With our hectic lifestyles, it's incredibly common to feel a dip in concentration at work. Research has shown that when we're not concentrating, our brain'turns off'. Spending too long switched off could lead to premature ageing and early-onset dementia. But by making small changes to your diet and lifestyle, you can make a real difference to your brain power in just one week. Nutritionist Amy Morris offers seven easy steps you can follow to perform at your best everyday.

There is a need for new metaphors from immunology to flourish the application areas of Artificial Immune Systems. A metaheuristic called Obesity Heuristic derived from advances in obesity treatment is proposed. The main forces of the algorithm are the generation omega-6 and omega-3 fatty acids. The algorithm works with Just-In-Time philosophy; by starting only when desired. A case study of data cleaning is provided. With experiments conducted on standard tables, results show that Obesity Heuristic outperforms other algorithms, with 100% recall. This is a great improvement over other algorithms.