Commercialized software

This is the method used by the commercial software packages Crystal Ball and RISK . The method is ideally suited to computers as the description of the method will reveal. Suppose we are trying to combine two independent variables, say gross reservoir thickness and net-to-gross ratio (the ratio of the net sand thickness to the gross thickness of the reservoir section) which need to be multiplied to produce a net sand thickness. We have described the two variables as follows ... 

A good source of information regarding the scientifre background of ab-initio and semi-empirical calculations are the manuals that accompany commercial software. Some of the documentation is available for evaluation on the Internet,... 

Molecular modelling used to be restricted to a small number of scientists who had access to the necessary computer hardware and software. Its practitioners wrote their own programs, managed their own computer systems and mended them when they broke down. Today s computer workstations are much more powerful than the mainframe computers of even a few years ago and can be purchased relatively cheaply. It is no longer necessary for the modeller to write computer programs as software can be obtained from commercial software companies and academic laboratories. Molecular modelling can now be performed in any laboratory or classroom. 

Simplex optimizations have been tried in the past. These do not assume a quadratic surface, but require far more computer time and thus are seldom incorporated in commercial software. Due to the unavailability of this method to most researchers, it will not be discussed further here. 

In order to balance public domain science with a high quality commercial software product it has been necessary for us to reimplement almost every aspect of computational chemistry embodied in HyperChem. All HyperChem source code is written in C or C-t-t, specified, designed, and implemented by Hyper-Chem s developers. We have stood on the scientific shoulders of giants, but we have not used their FORTRAN code Thus, although we have had access to MOPAC and other public domain codes for testing and other purposes, HyperChem computes MINDO, MNDO, and AMI wave functions, for example, with HyperChem code, not MOPAC code. We have made the effort to implement modern chemical science in a modern software-engineered product. 

Both UNIFAC and ASOG are typically generalized to multicomponent systems in commercial software packages. An important feature of these methods is that only binary interaction information is used to generate multicomponent predictions. 

The use of UNIFAC for estimating activity coefficients in binary and multicomponent organic and organic—water systems is recommended for those systems composed of nonelectrolyte, nonpolymer substances for which only stmctural information is known. UNIFAC is not recommended for systems for which some reUable experimental data are available. The method, including revisions through 1987 (39), is available in commercial software packages such as AspenPlus (174). 

The Prandtl mixing length concept is useful for shear flows parallel to walls, but is inadequate for more general three-dimensional flows. A more complicated semiempirical model commonly used in numerical computations, and found in most commercial software for computational fluid dynamics (CFD see the following subsection), is the A — model described by Launder and Spaulding (Lectures in Mathematical Models of Turbulence, Academic, London, 1972). In this model the eddy viscosity is assumed proportional to the ratio /cVe. 

Methods for numerical analyses such as tlris can be obtained from commercial software, and the advent of the computer has considerably eased the work required to obtain numerical values for heat distribution and profiles in a short time, or even continuously if a monitor supplies the boundary values of heat content or temperature during an operation. 

Commercial software such as MS Excel is useful in this connection being widely available.) Omissions in the ranked values of F, in Table 4.2 reflect the omissions of the data in the original histogram for several classes. As can be judged from Figure 4.10, inclusion of the cumulative probabilities for these classes would not follow the natural pattern of the distribution and are therefore omitted. However, when a very low number of classes exist their inclusion can be justified. 

Identify vendors and their emergency response software from the available literature, advertising, and other sources. An initial list of commercial software applications is included in the second section of this technical assistance bulletin. 

Hunt and Kulmala have solved the full turbulent fluid flow for the Aaberg system using the k-e turbulent model or a variation of it as described in Chapter 13— the solution algorithm SIMPLE, the QUICK scheme, etc. Both commercial software and in-house-developed codes have been employed, and all the investigators have produced very similar findings. 

Everyone has his or her favourite packages, and 1 have used a number for illustration. The commercial software packages mentioned can all be easily located... 

There is a large amount of commercial software available for performing the statistical calculations described later in this chapter, and for more advanced statistical tests beyond the scope of this text. 

The goal of this book is to help you understand the procedures which are necessary to successfully produce and utilize a calibration in a production environment the amount of time and resources required to do so and the proper use of the quantitative software provided with an instrument or commercial software package. This book is not intended to be a comprehensive textbook. It aims to clearly explain the basics, and to enable you to critically read and understand the current literature so that you may further explore the topics with the aid of the comprehensive bibliography. 

The energies of orbitals are calculated today by solving the Schrodinger equation with computer software. The commercial software available is now so sophisticated that this approach can be as easy as typing in the name of the molecule or drawing it on screen. But these values are theoretical. How do we determine orbital energies experimentally ... 

A note on good practice. The use of mean bond enthalpies is hazardous because actual bond enthalpies often differ considerably from mean values. The modem procedure for estimating a reaction enthalpy is to use commercial software to calculate the enthalpies of formation of the reactants and products and then to take the difference, as in Section 6.18. 

One disadvantage of in-house development is that a large committment to development and support is required. Another is that if commercial software has been available for a while, other users have probably found most of the bugs, with in-house software, in-house users must be patient and supportive during the debugging process. 

TABLE 6.2 Pharmaceutical Companies and Their Systems Biology Portfolios of Commercial Software and Collaborations Based on Press Releases, Posters at Scientific Meetings and Information on Vendor Websites... 

This method of data collection uses Portable Document Format (PDF) Forms. This approach is flexible and inexpensive. A number of commercial software packages such as Adobe Acrobat, LaText, and Microsoft Word and free software such as Python and R are used to create the PDF forms. Paper copies of the PDF forms may be used as an intermediate data collection. Electronic versions are completed at each site with Adobe Reader software. Completed forms are submitted on a CD or faxed as Extended Markup Language (XML)... 

Depending on the size of the CRO and the nature of the trial, the system may be acquired in one of the following ways (1) developed in-house by the organization s staff with off-the-shelf commercial software, (2) outsourced to outside contractors, (3) with open source/free software (OSS/FS), and (4) purchased from e-clinical proprietary vendors. 

There have been considerable efforts toward modeling ADME/Tox properties and the biophysical properties of molecules (see chapters 18-20, 22, 28), including numerous commercial software solutions. Simulations Plus (http //www.simulations-plus.com/) have developed GastroPlus, a product... 

From an analysis of the key properties of compounds in the World Dmg Index the now well accepted Rule-of-5 has been derived [25, 26]. It was concluded that compounds are most Hkely to have poor absorption when MW>500, calculated octanol-water partition coefficient Clog P>5, number of H-bond donors >5 and number of H-bond acceptors >10. Computation of these properties is now available as a simple but efficient ADME screen in commercial software. The Rule-of-5 should be seen as a qualitative absorption/permeabiHty predictor [43], rather than a quantitative predictor [140]. The Rule-of-5 is not predictive for bioavail-abihty as sometimes mistakenly is assumed. An important factor for bioavailabihty in addition to absorption is liver first-pass effect (metaboHsm). The property distribution in drug-related chemical databases has been studied as another approach to understand drug-likeness [141, 142]. 

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