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機械学習で有機合成ロボットを制御し,新しい反応性を探す

Jarosław M Granda1, Liva Donina1, Vincenza Dragone1

  • 1School of Chemistry, University of Glasgow, Glasgow, UK.

Nature
|July 20, 2018
PubMed
まとめ

この研究では 化学反応の結果を予測するために 機械学習を用いた 有機合成ロボットを導入し 発見を加速します このシステムは80%以上の精度で反応性を予測し,新しい反応の特定につながりました.

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Machines01:19

Machines

Machines are complex structures consisting of movable, pin-connected multi-force members that work together to transmit forces. One example of a machine is the cutting plier, which is used to cut wires by applying forces to its handles. When equal and opposite forces are exerted on the handles of the cutting plier, they cause the cutting edges to come together and apply equal and opposite reaction forces on the wire, which are greater than the applied forces.
A free-body diagram of the...
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Machines: Problem Solving II01:30

Machines: Problem Solving II

Machines are complex structures consisting of movable, pin-connected multi-force members that work together to transmit forces. Consider a lifting tong carrying a 100 kg load. It comprises movable sections DAF and CBG linked together with member AB.
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Machines: Problem Solving I01:22

Machines: Problem Solving I

A toggle clamp is a mechanical device commonly used for holding and clamping objects in various applications, such as woodworking, metalworking, and assembly operations. Consider a toggle clamp subjected to a force of 200 N at the handle. The vertical clamping force can be calculated, provided the dimensions of the toggle clamp are known.
The toggle clamp system is a machine structure consisting of movable, pin-connected multi-force members that form a stabilized system to transmit forces. The...
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Dehydration Synthesis01:15

Dehydration Synthesis

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Dehydration synthesis (also called a condensation reaction) is the chemical process in which two molecules covalently link together to form a new molecule, along with the release of a water molecule. Many physiologically important compounds form by dehydration synthesis reactions, such as complex carbohydrates, proteins, DNA, and RNA.
Synthesis of carbohydrates
Sugar molecules are covalently linked together by dehydration synthesis. During the reaction, the hydroxyl (-OH) group from...
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Cross-reactivity

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Reactivity of Enols

Enols are a class of compounds where a hydroxyl group is attached to a carbon–carbon double bond, which implies that it is a vinyl alcohol. A carbonyl compound with an α hydrogen undergoes keto–enol tautomerism and remains in equilibrium with its tautomer, the enol form. Usually, the keto tautomer is present in a higher concentration than the enol tautomer due to the higher bond energy of C=O compared to C=C. Moreover, the direction of the keto–enol equilibrium is...
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