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Related Concept Videos

Chirality in Nature02:30

Chirality in Nature

Chirality is the most intriguing yet essential facet of nature, governing life’s biochemical processes and precision. It can be observed from a snail shell pattern in a macroscopic world to an amino acid, the minutest building block of life. Most of the snails around the world have right-coiled shells because of the intrinsic chirality in their genes. All the amino acids present in the human body exist in an enantiomerically pure state, except for glycine - the sole achiral amino acid. The...
Prochirality02:05

Prochirality

The concept of prochirality leads to the nomenclature of the individual faces of a molecule and plays a crucial role in the enantioselective reaction. It is a concept where two or more achiral molecules react to produce chiral products. A typical process is the reaction of an achiral ketone to generate a chiral alcohol. Here, the achiral reactant reacts with an achiral reducing agent, sodium borohydride, to generate an equimolar mixture of the chiral enantiomers of the product. For example, an...
Chirality02:25

Chirality

Chirality is a term that describes the lack of mirror symmetry in an object. In other words, chiral objects cannot be superposed on their mirror images. For example, our feet are chiral, as the mirror image of the left foot, the right foot, cannot be superposed on the left foot.
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Molecules with Multiple Chiral Centers02:25

Molecules with Multiple Chiral Centers

Molecules that possess multiple chiral centers can afford a large number of stereoisomers. For instance, while some molecules like 2-butanol have one chiral center, defined as a tetrahedral carbon atom with four different substituents attached, several molecules like butane-2,3-diol have multiple chiral centers. A simple formula to predict the number of stereoisomers possible for a molecule with n chiral centers is 2n. However, there can be a lower number where some of the stereoisomers are...
Radicals: Electronic Structure and Geometry01:07

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This lesson delves into the geometry of a radical, which is influenced by the electronic structure of the molecule. The principle is similar to that of a lone pair, where the unpaired electron influences the geometry at the radical center.
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Fischer Projections

Learning to draw Fischer projections of molecules and understanding their relevance plays a crucial role in the visual depiction of organic molecules. A Fischer projection is a two-dimensional projection on a planar surface to simplify the three-dimensional wedge–dash representation of molecules. This is especially helpful in the case of molecules with multiple chiral centers that can be difficult to draw. Here, all the bonds of interest are represented as horizontal or vertical lines. While...

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A Micropatterning Assay for Measuring Cell Chirality
08:07

A Micropatterning Assay for Measuring Cell Chirality

Published on: March 11, 2022

Compound analysis via graph kernels incorporating chirality.

J B Brown1, Takashi Urata, Takeyuki Tamura

  • 1Institute for Chemical Research, Kyoto University, Uji, Kyoto, Japan. jbbrown@sunflower.kuicr.kyoto-u.ac.jp

Journal of Bioinformatics and Computational Biology
|December 15, 2010
PubMed
Summary
This summary is machine-generated.

This study introduces a new chiral graph kernel to improve Quantitative Structural-Property Relationship (QSPR) models. The enhanced method accurately predicts biochemical properties for stereoisomers, crucial for drug discovery.

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Coulomb Explosion Imaging as a Tool to Distinguish Between Stereoisomers
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Published on: August 18, 2017

Area of Science:

  • Computational chemistry
  • Medicinal chemistry
  • Cheminformatics

Background:

  • Accurate prediction of biochemical properties is vital for Quantitative Structural-Property Relationships (QSPRs).
  • Existing graph-theoretic kernel methods struggle to differentiate chiral compounds, which can have distinct biological activities.
  • This limitation hinders the development of precise QSPR models for stereoisomers.

Purpose of the Study:

  • To develop an advanced QSPR method capable of distinguishing between stereoisomers.
  • To enhance the accuracy of predicting biochemical characteristics for chiral molecules.
  • To address the limitations of current graph-theoretic kernel methods in handling stereoisomerism.

Main Methods:

  • Extension of the tree pattern graph kernel to incorporate stereoisomer information.
  • Development and application of a chiral graph kernel.
  • Utilizing Support Vector Regression (SVR) with the novel chiral graph kernel for property prediction.

Main Results:

  • The proposed chiral graph kernel effectively distinguishes between stereoisomers.
  • Support Vector Regression (SVR) combined with the chiral graph kernel demonstrates utility in QSPR modeling.
  • Successful application to a set of human vitamin D receptor ligands, relevant to anti-cancer research.

Conclusions:

  • The novel chiral graph kernel offers a significant improvement for QSPR modeling, particularly for chiral compounds.
  • This method enhances the ability to predict biochemical properties accurately, considering stereoisomerism.
  • The approach holds promise for advancing drug discovery and development, especially for anti-cancer agents targeting the vitamin D receptor.