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Network topology map** of chemical compounds space
We define bipartite and monopartite relational networks of chemical elements and compounds using two different datasets of inorganic chemical and...
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Designing highly potent compounds using a chemical language model
Compound potency prediction is a major task in medicinal chemistry and drug design. Inspired by the concept of activity cliffs (which encode large...
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A scalable platform for efficient CRISPR-Cas9 chemical-genetic screens of DNA damage-inducing compounds
Current approaches to define chemical-genetic interactions (CGIs) in human cell lines are resource-intensive. We designed a scalable chemical-genetic...
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Enhancing structural diversity through chemical engineering of Ambrosia tenuifolia extract for novel anti-glioblastoma compounds
Natural products are an unsurpassed source of leading structures in drug discovery. The biosynthetic machinery of the producing organism offers an...
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Centaurea triumfetii essential oil chemical composition, comparative analysis, and antimicrobial activity of selected compounds
The essential oils from the Centaurea genus are well known for their pharmacological properties. The most abundant and dominant chemical components...
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Generation of potent antibacterial compounds through enzymatic and chemical modifications of the trans-δ-viniferin scaffold
Stilbene dimers are well-known for their diverse biological activities. In particular, previous studies have demonstrated the high antibacterial...
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Bioactivity descriptors for uncharacterized chemical compounds
Chemical descriptors encode the physicochemical and structural properties of small molecules, and they are at the core of chemoinformatics. The broad...
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In Situ Chemical Oxidation of Petroleum Hydrocarbons
In situ chemical oxidation (ISCO) is a mature treatment technology that involves the delivery of a chemical oxidant into a target treatment zone...
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GC-MS profiling of Pistachio vera L., and effect of antioxidant and antimicrobial compounds of it's essential oil compared to chemical counterparts
All elements of the pistachio tree are considered raw pistachio by-products. The soft hull makes up the majority of these by-products. It contains...
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Random forest classification for predicting lifespan-extending chemical compounds
Ageing is a major risk factor for many conditions including cancer, cardiovascular and neurodegenerative diseases. Pharmaceutical interventions that...
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Valency based novel quantitative structure property relationship (QSPR) approach for predicting physical properties of polycyclic chemical compounds
In this study, we introduce a novel valency-based index, the neighborhood face index (NFI), designed to characterize the structural attributes of...
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De novo generation of multi-target compounds using deep generative chemistry
Polypharmacology drugs—compounds that inhibit multiple proteins—have many applications but are difficult to design. To address this challenge we have...
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Synthesis and properties of cyclic sandwich compounds
Cyclic nanometre-scale sandwich complexes assembled from individual building blocks were synthesized. Sandwich complexes, in which a metal ion is...
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Structure-based chemical ontology improves chemometric prediction of antibacterial essential oils
Plants are valuable resources for drug discovery as they produce diverse bioactive compounds. However, the chemical diversity makes it difficult to...
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The Pan-Canadian Chemical Library: A Mechanism to Open Academic Chemistry to High-Throughput Virtual Screening
Computationally screening chemical libraries to discover molecules with desired properties is a common technique used in early-stage drug discovery....
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Predicting compound activity from phenotypic profiles and chemical structures
Predicting assay results for compounds virtually using chemical structures and phenotypic profiles has the potential to reduce the time and resources...
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CHART: a novel system for detector evaluation against toxic chemical aerosols
Concern over the possibility of deliberate dispersion of chemical warfare agents and highly toxic pharmaceutical based agents as persistent aerosols...
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Systematic literature review reveals suboptimal use of chemical probes in cell-based biomedical research
Chemical probes have reached a prominent role in biomedical research, but their impact is governed by experimental design. To gain insight into the...
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Chemical compounds released by combustion of polymer composites flat belts
Machines and devices for the production, transport and segregation of products are placed in production and storage rooms. Flat conveyor and drive...
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Targeted treatment of injured nestmates with antimicrobial compounds in an ant society
Infected wounds pose a major mortality risk in animals. Injuries are common in the ant Megaponera analis , which raids pugnacious prey. Here we show...
