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Generative design of compounds with desired potency from target protein sequences using a multimodal biochemical language model
AbstractDeep learning models adapted from natural language processing offer new opportunities for the prediction of active compounds via machine...
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ADis-QSAR: a machine learning model based on biological activity differences of compounds
Drug candidates identified by the pharmaceutical industry typically have unique structural characteristics to ensure they interact strongly and...
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Theoretical Prediction Model for the Acute Toxicity of Aromatic Hydrocarbons and Pesticides Compounds to Selenastrum capricornutum
AbstractAromatic hydrocarbons and pesticides are important chemical raw materials and can cause serious pollution to environment. To study the acute...
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Optimization Model of Starch Nanoparticles Production Loaded with Phenolic Compounds from Green Propolis Extract
Phenolic compounds from propolis have promising food and pharmaceutical applications because of their antioxidant and antimicrobial properties. The...
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Simulation study for identifying the mechanism of direct liquefaction of coal-related model compounds with methanol as solvent
AbstractThe primary objective of the present study is to investigate the mechanism of direct liquefaction of coal-related model compounds and to...
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Iron(III) Spin Crossover Compounds
In this chapter, selected results obtained so far on Fe(III) spin crossover compounds are summarized and discussed. Fe(III) spin...
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In silico design, docking simulation, and ANN-QSAR model for predicting the anticoagulant activity of thiourea isosteviol compounds as FXa inhibitors
Novel oral anticoagulants are frequently used for the pharmacotherapy of thromboembolic disorders but still have drawbacks and side effects. While...
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Rare–Earths–Cobalt–Boron Compounds
The phase diagrams evidenced the presence of 20 series of R-Co-B compounds, the number of compounds in a given series being in the range 1 and 14....
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Kinetic Model and Mechanism of Heterogeneous Hydrogenation of Strained Polycyclic Compounds Derived from 5-Vinyl-2-norbornene
AbstractThe main pathways of liquid-phase hydrogenation of 5-ethenylbicyclo[2.2.1]hept-2-ene (5-vinyl-2-norbornene, VNE) in the presence of PK-25...
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Cyanobacterial Bioactive Compounds: Synthesis, Extraction, and Applications
Cyanobacteria, as ancient photosynthetic prokaryotes, have garnered attention due to their ability to produce an array of biologically active...
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What Are Organometallic Compounds?
The difference between an organometallic compound and a coordination compound is defined. The 18 electron rule for determining the stability of...
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Rare–Earths–Nickel–Boron Compounds
The R-Ni-B phase diagrams, where R is a rare earth and yttrium, evidenced the presence of 27 series of ternary compounds. The number of compounds in...
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Perceptual and Nutritional Impact of Kokumi Compounds
The chapter first reviews the impact of kokumi compounds on sensory perception, then highlights opportunities to use koku sensations to support...
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Rare-Earths-Iron-Boron Compounds
The phase diagrams of rare-earths-iron-boron systems evidenced the presence of 12 series of ternary compounds, three being metastables. The number of...
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Sulfur-Containing Compounds from Fungi
Sulfur contributes greatly to the chemical richness of nature and, due to its unique properties, enables essential biological interactions that no...
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Using volatile compounds for the identification of coffee adulterants: marker compounds and non-targeted analysis
Coffee is one of the most highly valued, consumed and comercialized foods in the world. Due to its considerable importance, it has become the target...
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Sulfur-Containing Compounds from Plants
Sulfur (S) is an essential nutrient assimilated through the diet and incorporated into organic structures such as amino acids, coenzymes, and other...
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Bioactive Compounds and Biological Activities of Curculigo Species
Curculigo species belongs to the family of Hypoxidaceae. These plants hold a significant position in the Chinese and Ayurvedic systems of medicine,...
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Special Classes of Iron(II) Azole Spin Crossover Compounds
In this chapter, selected results obtained so far on Fe(II) spin crossover compounds of 1,2,4-triazole, isoxazole and tetrazole derivatives are...
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Reactions of 1,3-Diene Compounds in the Crystalline State
Stereospecific polymerization and EZ isomerization as well as classic [2+2] cyclodimerization are observed during the photoreaction of 1,3-diene...