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Modeling Epoxidation of Drug-like Molecules with a Deep Machine Learning Network

ACS Central Science

May 11, 2016

Tyler B HughesS Joshua Swamidass

Abstract

Drug toxicity is frequently caused by electrophilic reactive metabolites that covalently bind to proteins. Epoxides comprise a large class of three-membered cyclic ethers. These molecules are electrophilic and typically highly reactive due to ring tension and polarized carbon-oxygen bon...read more

Mentioned in this Paper

Metabolic Process, Cellular
Signaling Molecule
Study
Cytochrome P450
Glutathione Measurement
Carbon
Etiology
Hydroxyl group
Adverse Event
Epoxides, antineoplastic alkylating drugs
5
119
Paper Details
References
  • References26
  • Citations23
123
  • References26
  • Citations23
123

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Modeling Epoxidation of Drug-like Molecules with a Deep Machine Learning Network

ACS Central Science

May 11, 2016

Tyler B HughesS Joshua Swamidass

PMID: 27162970

DOI: 10.1021/acscentsci.5b00131

Abstract

Drug toxicity is frequently caused by electrophilic reactive metabolites that covalently bind to proteins. Epoxides comprise a large class of three-membered cyclic ethers. These molecules are electrophilic and typically highly reactive due to ring tension and polarized carbon-oxygen bon...read more

Mentioned in this Paper

Metabolic Process, Cellular
Signaling Molecule
Study
Cytochrome P450
Glutathione Measurement
Carbon
Etiology
Hydroxyl group
Adverse Event
Epoxides, antineoplastic alkylating drugs
5
119

Similar Papers Found In These Feeds

Mechanisms of CYP450

Cytochrome P450 (CYP450) are a family of enzymes involved in two major processes, such as the synthesis of fatty acids, steroids, and biles acids, and the metabolism of toxins and drugs. Discover the latest research on the Mechanisms of CYP450 enzymes here.

Related Papers

Chemical Research in Toxicology

Site of reactivity models predict molecular reactivity of diverse chemicals with glutathione

Chemical Research in ToxicologyMarch 6, 2015
Tyler B HughesS Joshua Swamidass
Australian and New Zealand Journal of Medicine

Role of human hepatic cytochromes P450 in drug metabolism and toxicity

Australian and New Zealand Journal of MedicineJune 1, 1991
J George, G C Farrell
Paper Details
References
  • References26
  • Citations23
123
  • References26
  • Citations23
123
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