Workflow

Both ligand- and structure-based methods can be applied in virtual screening. An example of a workflow chart for virtual screening is depicted in Figure 10,4-3. 

Fig. 4. Apparatus for stereohthographic generation of engineering prototypes in the CAD workflow (73).

A typical workflow involves image creation, capture, assembly, storage, approval, dupHcation, output, deUvery, and distribution. A printing process workflow is shown in Figure 2. 

Networks. Image files are typically transferred among many different stages ia the prepress process. This is most oftea doae over a aetwork that connects the various computer work statioas used ia the process. Although the subject of aetworks is beyoad the scope of this article, some discussioa is useful ia understanding prepress workflow. The Hterature coataias a more complete descriptioa (16). 

For both analogue and digital prepress processes it is frequendy necessary to check the appearance of an image and then to gain customer approval to proceed with the expensive step of image dupHcation by printing. For this purpose, proofs are made at several steps of the workflow (see Fig. 2). 

PV graph shows that workflow into the system Wi is larger than work output The net cycle area for the system 1-2-3-4 measures the work lost by the system—external temperature irreversibilities cause this. All the processes, however, have been considered as internally reversible. 

In the new paradigm involving the use of an ELN, the workflow is much simplifled. The analytical requests are generated directly from the experimental write-up within the medicinal chemists notebook. No copying or manual duplication is required. The request is then routed electronically to the... 

Time Reduction and Increased Efficiencies. Time reduction and the corollary of increased efficiencies appear to be the main factors driving the short-term benefits deriving from implementation of an electronic notebook system. The argument is fairly simple, and there are good data [1] to show that the benefits are real and realistic. Most studies and projects associated with implementation of ELN within a research discipline focus on the reduction in time taken to set up a typical experiment and to document the experiment once completed. Further time savings are evident when examining workflows such as report or patent preparation, or when thinking about time taken to needlessly repeat previously executed experiments. 

There are hundreds of different ways of integration scenarios between an ELN and another application. Described below are four recurring scenarios employed by many companies that describe how the extensibility of an ELN system makes it adapt to the business rules and workflow of a given company. 

Techniques are available that enable software development teams to better understand the workflows and environments of users, and can be more generally applied to gain understanding of the current processes and functions (and thus the information needs) of different kinds of scientists working in a corporate or academic environment. 

Contextual design is a flexible software design approach that collects multiple customer-centered techniques into an integrated design process [7]. The approach is centered around contextual inquiry sessions in which detailed information is gathered about the way individual people work and use systems and the associated information flow. The data from each contextual inquiry session are used to create sequence models that map the exact workflow in a session along with any information breakdowns, flow models that detail the flow of information between parties and systems (much akin to but less formal... 

Taverna Workflow system for bioinformatics web services http //taverna.sourceforge.net... 

The visualization of trade-offs involving risk and uncertainty is clearly one such powerful aid to insight. Questions frequently encountered are Where should in silico and other predictive technologies best be applied within the R D process What workflows involving such technologies add most value What should be the approach to selecting cutoffs ... 

A further insight is that the best workflow depends on a combination of factors that can in many cases be expressed in closed mathematical form, allowing very rapid graphical feedback to users of what then becomes a visualization rather than a stochastic simulation tool. This particular approach is effective for simple binary comparisons of methods (e.g., use of in vitro alone vs. in silico as prefilter to in vitro). It can also be extended to evaluation of conditional sequencing for groups of compounds, using an extension of the sentinel approach [24]. 

Such sentinel workflow uses a prediction to select compounds for a more expensive screen that can confirm predicted hazards (liabilities, such as toxicity). It is, provably, the best workflow in contexts where a low prevalence of the hazard is anticipated, and where there is a backstop means further downstream (e.g., preclinical toxicity testing) for detecting hazards before humans are exposed. This workflow then allows the compounds predicted as safe to bypass the expensive hazards screen, without unacceptable risk, and can add significant value in terms of external screening costs or avoiding use of what may be a bottleneck resource. 

One early step in the workflow of the medicinal chemist is to computationally search for similar compounds to known actives that are either available in internal inventory or commercially available somewhere in the world, that is, to perform similarity and substructure searches on the worldwide databases of available compounds. It is in the interest of all drug discovery programs to develop a formal process to search for such compounds and place them into the bioassays for both lead generation and analog-based lead optimization. To this end, various similarity search algorithms (both 2D and 3D) should be implemented and delivered directly to the medicinal chemist. These algorithms often prove complementary to each other in terms of the chemical diversity of the resulted compounds [8]. 

Most e-Clinical software consists of integrated suites of applications that support the clinical research process, including various ways of data entry that include in-house data entry, remote data capture, batch data load, and scan forms. These suites enable customers to quickly and easily design studies, capture clinical data, and automate workflow. Some e-clinical software systems are also Internet based. 

Note Inspection, holding and final packaging areas have been omitted. Direction of workflow ... 

From the time when it was shovm that micro flow reactors can provide valuable contributions to organic chemistry, it was obvious to develop them further and their workflow towards modern screening techniques [20]. It was especially the finding of high reaction rates, the capability to transport and transform minute sample volumes and the first integration of analytics that paved the way to a parallelization of micro flow processing. These benefits were combined with the ease of automation of a micro flow system. By this means, the potential of on-line analysis of the reactions can be fully exploited. 

The ultimate goal of all scientists is to analyze their data thoroughly until they are sure that it is valid and to then analyze it in a more global context and discuss it with their colleagues. This workflow requires enterprise level IT tools that can effectively compare and correlate multiple HTS campaigns that generated millions of results from hundreds of thousands of compounds, recognize and chart trends and hierarchies of association and help the scientist visualize them, annotate them, and render the visualizations in media that can be used to share that vision with other members of the team. 

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