Use of Computers in Toxicology and Chemical Design

Milne, G. W. A.; Wang, S.; Fung, Victor

doi:10.1021/bk-1996-0640.ch007

Cited by 2 publications

(1 citation statement)

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“…These tools have emerged over the past several decades, as advancements in computational chemistry and molecular modeling have improved our understanding of the molecular basis of interactions between xenobiotics and biological macromolecules, and the corresponding sequalae of such interactions with respect to human health and the environment. A discussion of these computer programs is beyond the scope of this paper, but excellent reviews are available (Clark and Grootenhuis, 2002;Dearden, 2007;Greene, 2002;Helguera, et al, 2008;Jackson, 1995;Milne, et al, 1996;Mohan, et al, 2007;Richard, 1999;Ridings, et al, 1996;Valerio Jr., 2009;Voutchkova, et al, 2010;Wilson, et al, 2003).…”

Section: Exploiting Mechanisms Of Toxicity For the Design Of Safer Ch...mentioning

confidence: 99%

The Need for, and the Role of the Toxicological Chemist in the Design of Safer Chemicals

DeVito

2017

Toxicological Sciences

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During the past several decades, there has been an ever increasing emphasis for designers of new commercial (nonpharmaceutical) chemicals to include considerations of the potential impacts a planned chemical may have on human health and the environment as part of the design of the chemical, and to design chemicals such that they possess the desired use efficacy while minimizing threats to human health and the environment. Achievement of this goal would be facilitated by the availability of individuals specifically and formally trained to design such chemicals. Medicinal chemists are specifically trained to design and develop safe and clinically efficacious pharmaceutical substances. No such formally trained science hybrid exists for the design of safer commercial (nonpharmaceutical) chemicals. This article describes the need for and role of the "toxicological chemist," an individual who is formally trained in synthetic organic chemistry, biochemistry, physiology, toxicology, environmental science, and in the relationships between structure and commercial use efficacy, structure and toxicity, structure and environmental fate and effects, and global hazard, and trained to integrate this knowledge to design safer commercially efficacious chemicals. Using examples, this article illustrates the role of the toxicological chemist in designing commercially efficacious, safer chemical candidates.

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Section: Exploiting Mechanisms Of Toxicity For the Design Of Safer Ch...mentioning

confidence: 99%

The Need for, and the Role of the Toxicological Chemist in the Design of Safer Chemicals

DeVito

2017

Toxicological Sciences

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Environmentally Conscious Chemical Process Design

Cano-Ruiz

McRae

1998

Annu. Rev. Energy. Environ.

174

101

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▪ Abstract The environment has emerged as an important determinant of the performance of the modern chemical industry. This paper reviews approaches for incorporating environmental issues into the design of new processes and manufacturing facilities. The organizational framework is the design process itself, which includes framing the problem and generating, analyzing, and evaluating alternatives. A historical perspective on the chemical process synthesis problem illustrates how both performance objectives and the context of the design have evolved to the point where environmental issues must be considered throughout the production chain. In particular, the review illustrates the need to view environmental issues as part of the design objectives rather than as constraints on operations. A concluding section identifies gaps in the literature and opportunities for additional research.

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Use of Computers in Toxicology and Chemical Design

Cited by 2 publications

References 19 publications

The Need for, and the Role of the Toxicological Chemist in the Design of Safer Chemicals

The Need for, and the Role of the Toxicological Chemist in the Design of Safer Chemicals

Environmentally Conscious Chemical Process Design

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