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[4+2] Cycloaddition of Conjugated Dienes: Diels–Alder Reaction01:16

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The Diels–Alder reaction is an example of a thermal pericyclic reaction between a conjugated diene and an alkene or alkyne, commonly referred to as a dienophile. The reaction involves a concerted movement of six π electrons, four from the diene and two from the dienophile, forming an unsaturated six-membered ring. As a result, these reactions are classified as [4+2] cycloadditions.
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Diels–Alder Reaction: Characteristics of Dienes01:29

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The Diels–Alder reaction brings together a diene and a dienophile to form a six-membered ring. Both components have unique characteristics that influence the rate of the reaction.
Characteristics of the diene
Conformation
The simplest example of a diene is 1,3-butadiene, an acyclic conjugated π system. At room temperature, the molecule exists as a mixture of s-cis and s-trans conformers by virtue of rotation around the carbon–carbon single bond. Although the s-trans isomer is more stable,...
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Structure of Conjugated Dienes01:16

Structure of Conjugated Dienes

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Introduction
Conjugated dienes are compounds characterized by the presence of alternating double and single bonds. In a conjugated system like 1,3-butadiene, the unhybridized 2p orbital on each carbon overlaps continuously, allowing the π electrons to be delocalized across the entire molecule. In contrast, this type of overlap does not occur in cumulated and isolated dienes, such as 2,3-pentadiene and 1,4-pentadiene, respectively. Instead, the π electrons remain localized between the double...
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The Evidence for Evolution02:55

The Evidence for Evolution

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Genetic variations accumulating within populations over generations give rise to biological evolution. Evolutionary changes can result in the formation of novel varieties and entire new species. These changes are responsible for the diverse forms of life inhabiting the planet. The evidence for evolution suggests that all living organisms descended from common ancestors.
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Induced Electric Dipoles01:28

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A permanent electric dipole orients itself along an external electric field. This rotation can be quantified by defining the potential energy because the external torque does work in rotating it. Then, the potential energy is minimum at the parallel configuration and maximum at the antiparallel configuration. While the former is a stable equilibrium, the latter is an unstable equilibrium.
Since the absolute value of potential energy holds no physical meaning, its zero value can be chosen as per...
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[3,3] Sigmatropic Rearrangement of 1,5-Dienes: Cope Rearrangement01:21

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The Cope rearrangement is classified as a [3,3] sigmatropic shift in 1,5-dienes, leading to a more stable, isomeric 1,5-diene. The reaction involves a concerted movement of six electrons, four from two π bonds and two from a σ bond, via an energetically favorable chair-like transition state.
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Adding evidence type representation to DIDEO.

Mathias Brochhausen1, Philip E Empey2, Jodi Schneider3

  • 1Department of Biomedical Infonnatics, University of Arkansas for Medical Sciences, Little Rock, AR USA.

CEUR Workshop Proceedings
|November 3, 2020
PubMed
Summary
This summary is machine-generated.

We enhanced the Drug-drug Interaction and Drug-drug Interaction Evidence Ontology (DIDEO) to automatically categorize evidence. This improves precision and reduces curator effort for drug interaction data.

Keywords:
biomedical ontologiesdrug-drug interactionevidence typespotential drug-drug interaction

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Area of Science:

  • Biomedical Informatics
  • Pharmacology
  • Ontology Engineering

Background:

  • Drug-drug interactions (DDIs) are a significant concern in patient safety.
  • Accurate categorization of DDI evidence is crucial for clinical decision support.
  • Existing ontologies require significant manual curation effort.

Purpose of the Study:

  • To present the novel development and extension of the Drug-drug Interaction and Drug-drug Interaction Evidence Ontology (DIDEO).
  • To demonstrate automated evidence categorization within a DDI framework.
  • To enhance the precision and reduce the manual effort in managing DDI evidence.

Main Methods:

  • Extension of the existing DIDEO with new axioms and relationships.
  • Application of logical reasoning over the extended DIDEO.
  • Development of automated processes for evidence type hierarchy creation and evidence item subsumption.

Main Results:

  • Successful automatic creation of a multi-level hierarchy of evidence types from scientific observations.
  • Accurate automatic subsumption of individual evidence items under their correct evidence types.
  • Demonstration of DIDEO's capability to precisely categorize DDI evidence with minimal curator input.

Conclusions:

  • The extended DIDEO enables automated, precise categorization of DDI evidence.
  • This development significantly reduces the manual workload for curators.
  • The enhanced DIDEO aligns with OBO Foundry principles, ensuring interoperability and quality.