3D prediction

Li H, Sutter J, Hoffmann R. HypoGen an automated system for generating 3D predictive pharmacophore models. In Gtiner OF, editor. Pharmacophore perception, development and use in drug design., La Jolla International University Line, 2000. p. 173-89. 

In Ref. 5, the time needed to separate two types of solute molecule with resolution = 1 was studied for the cases of different initial solute distributions. It was shown, for example, that for solute molecules with A = 0.1 and A = 0.125, the time needed to separate them, predicted by the 3D model for uniform initial solute distribution, is 5% larger than predicted by the 2D theory, whereas, for the case of the syringe inlet, the value predicted by the 3D model is much closer to the 2D value (only 0.5% difference). The difference in 2D and 3D predictions can be more significant for closer values of A, when the retention time needed to fractionate the solute is larger. 

Figure 1 3D predicted nano-porous structure of leached NiAl3 precursor... 

AS(7 n)/R ln2 = 0.82 is close to 0.84, the value for the 3D prediction (see, e.g., de Jongh and Miedema 1974). The entropy value may be an overestimate because of the lack of lower-temperature measurements (J < 1.2 K), where the C/T ratio becomes important and has to be compared with the reported linear term of 80mJK VCeatom extracted from T> ST. ... 

Figure 12.4 depicts the comparison of the measured moisture uptake history for the laminate with NOVA-3D predictions. In general, the model prediction agrees reasonably well with test data over the 112 day period used for this comparison, especially during the absorption cycles. Figure 12.5 shows the predicted evolution of the in-plane stress at the exposed laminate surface with hygrothermal cycling. The increase in in-plane tensile... 

In this section, NOVA-3D predictions are verified against the exact solution for non-Unear creep and recovery of an IM7/5260 [90]i6 specimen for two different stress levels. Figure 12.6 shows a comparison of the creep and recovery of an IM7/5260 [90]ig specimen predicted by NOVA-3D with exact solution. The constitutive law expressed in equation [12.12] was used for NOVA-3D predictions. The exact solution for this case is given by ... 

Figure 12.6 Comparison of NOVA-3D predictions with exact solution for transverse creep and recovery of an IM7/5260 [901,5 specimen. ----, NOVA-3D +, exact 21 MPa O, exact 70MPa...

Figure 12.8 Comparison of NOVA-3D predictions with test data for...

Design lUL San Diego, 2000 pp. 173-189. HypoGen An Automated System for Generating 3D Predictive Pharmacophore Models. 

Dyroy, G. G. Enstad and S. R. de Silva, Segregation Testing - 3D Predictions based on 2D Tests, Reliable Flow of Particulate Solids III, Porsgrunn, 1999. 

RELAP5-3D prediction nearly identical to Kays and London... 

The reservoir model will usually be a computer based simulation model, such as the 3D model described in Section 8. As production continues, the monitoring programme generates a data base containing information on the performance of the field. The reservoir model is used to check whether the initial assumptions and description of the reservoir were correct. Where inconsistencies between the predicted and observed behaviour occur, the model is reviewed and adjusted until a new match (a so-called history match ) is achieved. The updated model is then used to predict future performance of the field, and as such is a very useful tool for generating production forecasts. In addition, the model is used to predict the outcome of alternative future development plans. The criterion used for selection is typically profitability (or any other stated objective of the operating company). 

The JME Editor is a Java program which allows one to draw, edit, and display molecules and reactions directly within a web page and may also be used as an application in a stand-alone mode. The editor was originally developed for use in an in-house web-based chemoinformatics system but because of many requests it was released to the public. The JME currently is probably the most popular molecule entry system written in Java. Internet sites that use the JME applet include several structure databases, property prediction services, various chemoinformatics tools (such as for generation of 3D structures or molecular orbital visualization), and interactive sites focused on chemistry education [209]. 

The 3D MoRSE code is closely related to the molecular transform. The molecular transform is a generalized scattering function. It can be used to predict the intensity of the scattered radiation i for a known molecular structure in X-ray and electron diffraction experiments. The general molecular transform is given by Eq. (22), where i(s) is the intensity of the scattered radiation caused by a collection of N atoms located at points r. ... 

Several research groups have built models using theoretical desaiptors calculated only from the molecular structure. This approach has been proven to be particularly successful for the prediction of solubility without the need for descriptors of experimental data. Thus, it is also suitable for virtual data screening and library design. The descriptors include 2D (two-dimensional, or topological) descriptors, and 3D (three-dimensional, or geometric) descriptors, as well as electronic descriptors. 

A proper representation of the molecular structure is crucial for the prediction of spectra. Fragment-based methods, topological descriptors, physicochemical descriptors, and 3D descriptors have been used for this endeavor. 

H-J 1998. Prediction of Binding Constants of Protein Ligands A Fast Method for the aritisation of Hits Obtained from De Novo Design or 3D Database Search Programs. Journal of nputer-Aided Molecular Design 12 309-323. 

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