Intrinsic Property Forecast Index (iPFI) as a Rule of Thumb for Medicinal Chemists to Remove a Phototoxicity Liability

Fournier, Jean-François; Bouix‐Peter, Claire; Duvert, Denis; Luzy, Anne-Pascale; Ouvry, Gilles

doi:10.1021/acs.jmedchem.8b00075

Cited by 13 publications

(13 citation statements)

References 13 publications

(13 reference statements)

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“…Drug-related phototoxicity is a potential problem with compounds that absorb ultraviolet light, especially in the range of 290 to 400 nm, and occurs most frequently with compounds that are distributed into the skin or eyes. − The phototoxicity of a compound is determined experimentally in vivo; however, it may be estimated using key parameters including the maximal molar absorptivity and the energy difference between the lowest unoccupied and highest occupied molecular orbitals. In the case of CF 3 -substituted aromatic derivatives, absorption of ultraviolet light and electron elevation can lead to degradation and the generation of chemically reactive species.…”

Section: Fluorinated Aromaticsmentioning

confidence: 99%

Metabolic and Pharmaceutical Aspects of Fluorinated Compounds

et al. 2020

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The applications of fluorine in drug design continue to expand, facilitated by an improved understanding of its effects on physicochemical properties and the development of synthetic methodologies that are providing access to new fluorinated motifs. In turn, studies of fluorinated molecules are providing deeper insights into the effects of fluorine on metabolic pathways, distribution, and disposition. Despite the high strength of the C–F bond, the departure of fluoride from metabolic intermediates can be facile. This reactivity has been leveraged in the design of mechanism-based enzyme inhibitors and has influenced the metabolic fate of fluorinated compounds. In this Perspective, we summarize the literature associated with the metabolism of fluorinated molecules, focusing on examples where the presence of fluorine influences the metabolic profile. These studies have revealed potentially problematic outcomes with some fluorinated motifs and are enhancing our understanding of how fluorine should be deployed.

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Section: Fluorinated Aromaticsmentioning

confidence: 99%

Metabolic and Pharmaceutical Aspects of Fluorinated Compounds

et al. 2020

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“…Many researchers have conducted scientific and meticulous research on the stock market, trying to formulate rules for the operation of the stock market. However, the results of the research have found that the changes in the stock market seem to be unrelated [6,7]. e efficient market hypothesis theory proposed by Eugene Fame is a more authoritative explanation in the current financial circles to study the law of stock market changes.…”

Section: Introductionmentioning

confidence: 98%

Research on Market Stock Index Prediction Based on Network Security and Deep Learning

2021

Security and Communication Networks

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As one of the most popular financial management methods, stocks have attracted more and more investors to participate. The risks of stock investment are relatively high. How to reduce risks and increase profits has become the most concerned issue for investors. Traditional stock forecasting models use forecasting models based on stock time series analysis, but time series models cannot consider the influence of investor sentiment on stock market changes. In order to use investor sentiment information to make more accurate stock market forecasts, this paper establishes a stock index forecast and network security model based on time series and deep learning. Based on the time series model, it is proposed to use CNN to extract in-depth emotional information to replace the basic emotional features of the emotional extraction level. At the data source level, other information sources, such as basic features, are introduced to further improve the predictive performance of the model. The results show that the algorithm is feasible and effective and can better predict the changes in the market stock index. This also proves that multiple information sources can improve the accuracy of model prediction more effectively than a single information source.

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“…Most importantly, the framework is appropriate for engineering design, where there are several alternative production options to be considered, and the exact performance of each option cannot be measured accurately in advance. This lack of performance details precludes meaningful application of simulation tools, but does not preclude application of rule-of-thumb heuristics [ 24 , 25 , 26 , 27 , 28 , 29 , 30 , 31 , 32 , 33 , 34 , 35 , 36 , 37 , 38 , 39 , 40 , 41 , 42 , 43 , 44 ].…”

Section: Discussionmentioning

confidence: 99%

“…That is avoid the production of an analysis that corresponds too exactly to a particular set of data, and may therefore fail to fit additional data or predict future observations reliably [ 26 , 27 ]. Rule-of-thumb heuristics are widely used across science [ 28 , 29 , 30 ] and engineering [ 31 , 32 , 33 ], including to address diverse non-trivial problems involving measurement [ 34 , 35 , 36 ]. Rule-of-thumb heuristics are appropriate in engineering design when there are several alternative options to be considered, and the exact performance of each option cannot be measured accurately in advance [ 37 , 38 , 39 , 40 ].…”

Section: Heuristic Framework For Modelling Disturbances In Psychommentioning

confidence: 99%

Variational Principle of Least Psychomotor Action: Modelling Effects on Action from Disturbances in Psychomotor Work Involving Human, Cyborg, and Robot Workers

Fox

Kotelba

2019

Entropy

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Optimal psychomotor work can be expressed in terms of the principle of least psychomotor action (PLPA). Modelling psychomotor action encompasses modelling workers, work, and interactions between them that involve different types of situated entropy. Modelling of psychomotor workers encompasses three types of workers: human, cyborg, and robot. The type of worker and the type of work interact to affect positioning actions, performing actions, and perfecting actions undertaken in psychomotor tasks. There are often disturbances in psychomotor work, for example due to weather conditions, which have a determining influence on what work can be undertaken with least psychomotor action by different types of workers. In this paper, findings are reported from a study focused on the modelling disturbances in psychomotor work. Five contributions are provided. First, a heuristic framework for modelling disturbances and their effects is provided. In addition to PLPA and situated entropy, this framework encompasses Markov processes, the theory of perturbations, and calculus of variations. Second, formulae and ratios are provided for heuristic modelling of effects on internal action (S int ) from disturbances to psychomotor work. Third, formulae and ratios are provided for heuristic modelling of effects on external action (S e ). Fourth, examples are provided of heuristic modelling of disturbances in psychomotor work. Fifth, formulae and examples show how task complexity can be modelled heuristically in terms of microstates across the cyber domain and the physical domain of cyber-physical systems. Overall, the study reported in this paper addresses variational aspects of PLPA. Entropy 2019, 21, 543 2 of 26examples are provided of heuristic modelling of disturbances in psychomotor work. Fifth, examples show how task complexity can be modelled heuristically in terms of microstates across the cyber domain and the physical domain of cyber-physical systems. Together, these contributions enable heuristic modelling of effects from disturbances on interactions between diverse psychomotor work and workers: rather than on autonomous systems [1][2][3][4].The study reported here builds upon research reported in two previous papers in Entropy. The first paper [5] provided an explanation of how resources for physical production work, such as work instructions, product components, and workstations, can be carriers of situated information, and also carriers of various types of situated entropy. The second paper [6] expanded upon this [5] by generalizing from examples to the three categories of work setting, work composition, and work uncertainty, and to three aspects of worker action: positioning, performing, and perfecting. In addition, details were provided about the state-of-the-art for psychomotor capabilities of human, cyborgs, and robot workers. Moreover, the principle of least psychomotor action (PLPA) was introduced as follows: the preferred combination of worker types is that which can carry out psychomotor work with the least internal ...

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Intrinsic Property Forecast Index (iPFI) as a Rule of Thumb for Medicinal Chemists to Remove a Phototoxicity Liability

Cited by 13 publications

References 13 publications

Metabolic and Pharmaceutical Aspects of Fluorinated Compounds

Metabolic and Pharmaceutical Aspects of Fluorinated Compounds

Research on Market Stock Index Prediction Based on Network Security and Deep Learning

Variational Principle of Least Psychomotor Action: Modelling Effects on Action from Disturbances in Psychomotor Work Involving Human, Cyborg, and Robot Workers

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