scholarly journals Models, Parameterization, and Software: Epistemic Opacity in Computational Chemistry

2020 ◽  
Author(s):  
Frederic Wieber ◽  
Alexandre Hocquet
Keyword(s):  
Pharmaceutical Industry ◽  
Computational Chemistry ◽  
Mailing List ◽  
Specific Context ◽  
New Era ◽  
Modeling Methods ◽  
Modeling Software ◽  
Epistemic Opacity

Computational chemistry grew in a new era of “desktop modeling,” which coincided with a growing demand for modeling software, especially from the pharmaceutical industry. Parameterization of models in computational chemistry is an arduous enterprise, and we argue that this activity leads, in this specific context, to tensions among scientists regarding the epistemic opacity transparency of parameterized methods and the software implementing them. We relate one flame war from the Computational Chemistry mailing List in order to assess in detail the relationships between modeling methods, parameterization, software and the various forms of their enclosure or disclosure. Our claim is that parameterization issues are an important and often neglected source of epistemic opacity and that this opacity is entangled in methods and software alike. Models and software must be addressed together to understand the epistemological tensions at stake.

scholarly journals Models, Parameterization, and Software: Epistemic Opacity in Computational Chemistry

2020 ◽  
Vol 28 (5) ◽  
pp. 610-629
Author(s):  
Frédéric Wieber ◽  
Alexandre Hocquet
Keyword(s):  
Pharmaceutical Industry ◽  
Computational Chemistry ◽  
Mailing List ◽  
Specific Context ◽  
New Era ◽  
Modeling Methods ◽  
Modeling Software ◽  
Epistemic Opacity

Computational chemistry grew in a new era of “desktop modeling,” which coincided with a growing demand for modeling software, especially from the pharmaceutical industry. Parameterization of models in computational chemistry is an arduous enterprise, and we argue that this activity leads, in this specific context, to tensions among scientists regarding the epistemic opacity transparency of parameterized methods and the software implementing them. We relate one flame war from the Computational Chemistry mailing List in order to assess in detail the relationships between modeling methods, parameterization, software and the various forms of their enclosure or disclosure. Our claim is that parameterization issues are an important and often neglected source of epistemic opacity and that this opacity is entangled in methods and software alike. Models and software must be addressed together to understand the epistemological tensions at stake.

Industry–Academic Relationship in a New Era of Drug Discovery

2016 ◽  
Vol 34 (29) ◽  
pp. 3570-3575 ◽  
Author(s):  
Patrick Vallance
Keyword(s):  
Drug Discovery ◽  
Career Development ◽  
Pharmaceutical Industry ◽  
Target Identification ◽  
Human Biology ◽  
Experimental Medicine ◽  
Clinical Testing ◽  
New Era ◽  
Academic Partnerships ◽  
The Relationship

The pharmaceutical industry is entering a renewed period of productivity as a result of advances in the understanding of human biology, particularly in the areas of genetics and immunology. The relationship between industry and academia needs to evolve to maximize the opportunity. In four areas—target identification, the molecule itself, experimental medicine, and larger-scale clinical testing—there are specific needs for academic partnerships that should be open and transparent and include talent, skills, and career development.

scholarly journals Psychiatrists entering the pharmaceutical industry in the UK

2003 ◽  
Vol 27 (07) ◽  
pp. 248-250 ◽  
Author(s):  
Peter Aitken ◽  
David Perahia ◽  
Padraig Wright
Keyword(s):  
Pharmaceutical Industry ◽  
Junior Doctor ◽  
Working Life ◽  
Mailing List ◽  
Pharmaceutical Physician ◽  
British Association ◽  
Initial Experience ◽  
Roles And Responsibilities ◽  
The Uk

As a junior doctor, it can be extremely difficult to imagine a working life outside the NHS. Appointment to a consultant post brings some opportunity to practise medicine outside the NHS, but few contemplate a move to an entirely commercial setting. Those of us who have moved to work entirely in a commercial setting, as pharmaceutical physicians, tend to be regarded with a mixture of curiosity and suspicion by our peers and colleagues, who often reveal a great number of misconceptions about our roles and responsibilities. Yet, currently some 731 physicians are registered with the British Association of Pharmaceutical Physicians, with 25 recording psychiatry or neuroscience as their area of expertise. There are 1400 physicians registered on the mailing list for the Faculty of Pharmaceutical Physicians. It was through reflecting on the level of interest as to our motives and rewards that we were moved to write this article. To colleagues in the NHS, it can seem as if we have moved into an unknown and suspect world. This article aims to describe something of the role of the pharmaceutical physician and the initial experience of moving into the industry.

scholarly journals Psychiatrists entering the pharmaceutical industry in the UK

2003 ◽  
Vol 27 (7) ◽  
pp. 248-250
Author(s):  
Peter Aitken ◽  
David Perahia ◽  
Padraig Wright
Keyword(s):  
Pharmaceutical Industry ◽  
Junior Doctor ◽  
Working Life ◽  
Mailing List ◽  
Pharmaceutical Physician ◽  
British Association ◽  
Initial Experience ◽  
Roles And Responsibilities ◽  
The Uk

As a junior doctor, it can be extremely difficult to imagine a working life outside the NHS. Appointment to a consultant post brings some opportunity to practise medicine outside the NHS, but few contemplate a move to an entirely commercial setting. Those of us who have moved to work entirely in a commercial setting, as pharmaceutical physicians, tend to be regarded with a mixture of curiosity and suspicion by our peers and colleagues, who often reveal a great number of misconceptions about our roles and responsibilities. Yet, currently some 731 physicians are registered with the British Association of Pharmaceutical Physicians, with 25 recording psychiatry or neuroscience as their area of expertise. There are 1400 physicians registered on the mailing list for the Faculty of Pharmaceutical Physicians. It was through reflecting on the level of interest as to our motives and rewards that we were moved to write this article. To colleagues in the NHS, it can seem as if we have moved into an unknown and suspect world. This article aims to describe something of the role of the pharmaceutical physician and the initial experience of moving into the industry.

More Regulation of Industry-Supported Biomedical Research: Are We Asking the Right Questions?

2009 ◽  
Vol 37 (3) ◽  
pp. 420-430 ◽  
Author(s):  
Sigrid Fry-Revere ◽  
David Bjorn Malmstrom
Keyword(s):  
Pharmaceutical Industry ◽  
Biomedical Research ◽  
Conflict Of Interest ◽  
Scientific Integrity ◽  
New Era ◽  
Per Se ◽  
Ethos Of Science ◽  
The Right ◽  
The Relationship

There is no doubt that industry-sponsored biomedical research is under the microscope. Unfortunately, this new era of skepticism prematurely rushes in doubts of the ethos of science. Skepticism can lead to positive changes, but only when timely and supported by sound reasoning. Snapshot views and theories, especially those that result in costly new regulations and inefficient policies often do more harm than good. Many critics would have the reader doubt scientific integrity because they believe that the relationship between the pharmaceutical industry and biomedical research poses an unavoidable and dangerous conflict of interest. However, these conflicts are neither unavoidable nor dangerous per se.

Computational Chemistry in the Pharmaceutical Industry: From Childhood to Adolescence

ChemMedChem ◽  
2015 ◽  
Vol 10 (12) ◽  
pp. 1958-1962 ◽  
Author(s):  
Alexander Hillisch ◽  
Nikolaus Heinrich ◽  
Hanno Wild
Keyword(s):  
Pharmaceutical Industry ◽  
Computational Chemistry

scholarly journals Evaluation of Variance Inflation Factors in Regression Models Using Latent Variable Modeling Methods

2018 ◽  
Vol 79 (5) ◽  
pp. 874-882 ◽  
Author(s):  
Katerina M. Marcoulides ◽  
Tenko Raykov
Keyword(s):  
Latent Variable ◽  
Regression Models ◽  
Interval Estimation ◽  
Latent Variable Modeling ◽  
Linear Regression Models ◽  
Interval Estimates ◽  
Explanatory Variables ◽  
Modeling Methods ◽  
Modeling Software ◽  
Tolerance Indices

A procedure that can be used to evaluate the variance inflation factors and tolerance indices in linear regression models is discussed. The method permits both point and interval estimation of these factors and indices associated with explanatory variables considered for inclusion in a regression model. The approach makes use of popular latent variable modeling software to obtain these point and interval estimates. The procedure allows more informed evaluation of these quantities when addressing multicollinearity-related issues in empirical research using regression models. The method is illustrated on an empirical example using the popular software M plus. Results of a simulation study investigating the capabilities of the procedure are also presented.

scholarly journals From NSAIDs to Glucocorticoids and Beyond

Cells ◽  
2021 ◽  
Vol 10 (12) ◽  
pp. 3524
Author(s):  
Ajantha Sinniah ◽  
Samia Yazid ◽  
Rod J. Flower
Keyword(s):  
Salicylic Acid ◽  
Side Effects ◽  
Pharmaceutical Industry ◽  
Annexin A1 ◽  
New Era ◽  
Inflammatory Protein ◽  
Willow Bark ◽  
Ancient Times ◽  
Anti Inflammatory ◽  
Acute Inflammatory Disease

Our interest in inflammation and its treatment stems from ancient times. Hippocrates used willow bark to treat inflammation, and many centuries later, salicylic acid and its derivative aspirin’s ability to inhibit cyclooxygenase enzymes was discovered. Glucocorticoids (GC) ushered in a new era of treatment for both chronic and acute inflammatory disease, but their potentially dangerous side effects led the pharmaceutical industry to seek other, safer, synthetic GC drugs. The discovery of the GC-inducible endogenous anti-inflammatory protein annexin A1 (AnxA1) and other endogenous proresolving mediators has opened a new era of anti-inflammatory therapy. This review aims to recapitulate the last four decades of research on NSAIDs, GCs, and AnxA1 and their anti-inflammatory effects.

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