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Matter: Pure Substances and Mixtures
According to its composition, the matter can be classified into two broad categories — pure substances and mixtures. 
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Many cellular signals are hydrophilic and therefore cannot pass through the plasma membrane. However, small or hydrophobic signaling molecules can cross the hydrophobic core of the plasma membrane and bind to internal, or intracellular, receptors that reside within the cell. Many mammalian steroid hormones use this mechanism of cell signaling, as does nitric oxide (NO) gas.
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The hemoglobin in the blood, the chlorophyll in green plants, vitamin B-12, and the catalyst used in the manufacture of polyethylene all contain coordination compounds. Ions of the metals, especially the transition metals, are likely to form complexes.
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Ligand Binding and Linkage00:49

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Allosteric proteins have more than one ligand binding site; the binding of a ligand to any of these sites influences the binding of ligands to the other sites. When a protein is allosteric, its binding sites are called coupled or linked.  In the case of enzymes, the site that binds to the substrate is known as the active site and the other site is known as the regulatory site. When a ligand binds to the regulatory site, this leads to conformational changes in the protein that can influence...
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G-protein coupled receptors are ligand binding receptors that indirectly affect changes in the cell. The actual receptor is a single polypeptide that transverses the cell membrane seven times creating intracellular and extracellular loops. The extracellular loops create a ligand specific pocket which binds to neurotransmitters or hormones. The intracellular loops holds onto the G-protein.
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Coordination Compounds and Nomenclature02:54

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In most main group element compounds, the valence electrons of the isolated atoms combine to form chemical bonds that satisfy the octet rule. For instance, the four valence electrons of carbon overlap with electrons from four hydrogen atoms to form CH4. The one valence electron leaves sodium and adds to the seven valence electrons of chlorine to form the ionic formula unit NaCl (Figure 1a). Transition metals do not normally bond in this fashion. They primarily form coordinate covalent bonds, a...
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Modelos de aprendizaje automático basados en ligandos para clasificar compuestos activos para el receptor de

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Los investigadores desarrollaron un modelo de aprendizaje automático para identificar compuestos activos para el receptor de prostaglandina EP2. Este modelo logró una alta precisión, ofreciendo una nueva herramienta para el descubrimiento de fármacos en áreas como el glaucoma y el cáncer.

Palabras clave:
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Área de la Ciencia:

  • Farmacología
  • Química Medicinal
  • Biología Computacional

Sus antecedentes:

  • Los receptores de prostaglandinas son objetivos clave para el tratamiento del glaucoma, la hipertensión pulmonar y el cáncer.
  • El desarrollo de ligandos selectivos para los receptores de prostaglandinas sigue siendo un desafío.

Objetivo del estudio:

  • Crear un modelo de aprendizaje automático basado en ligandos para clasificar la actividad del receptor EP2.
  • Identificar compuestos selectivos para el receptor de prostaglandina EP2.

Principales métodos:

  • Se utilizó un conjunto de datos de 1.826 descriptores químicos.
  • Se seleccionaron 20 descriptores para entrenar algoritmos de bosque aleatorio.
  • Se validó el modelo utilizando un conjunto de prueba independiente y pruebas experimentales.

Principales resultados:

  • El modelo de aprendizaje automático logró una puntuación de área bajo la curva (AUC) > 0.8.
  • El clasificador demostró una precisión del 88,9% en la predicción de la actividad del ligando EP2.
  • Identificó ligandos EP2 novedosos y validados experimentalmente.

Conclusiones:

  • El modelo de aprendizaje automático desarrollado es eficaz para clasificar la actividad del receptor EP2.
  • Este flujo de trabajo se puede adaptar para otros receptores de prostaglandinas y objetivos.
  • El estudio proporciona una herramienta valiosa para acelerar el descubrimiento de fármacos para enfermedades relacionadas con las prostaglandinas.