CAVEAT program

The CAVEAT program (75) discussed in Section III.B has also found utility in compound design efforts. CAVEAT searches databases of 3-D cyclic structures for specified spatial arrangements of vector pairs, and the program can thus identify structures that contain bonds that match the orientation of bonds selected in the target. These structures are intended to serve as... 

Fig. 15.1 Design of rigid ligands of the penicillopepsin protease and the values of the corresponding inhibition constants. The short chains a-h introduced between the two arrows on structure (A) were designed using the CAVEAT program.

While Bioster appears to be without predecessor, several commercial and in-house databases and software tools dealing with bioisosterism and other common replacement techniques have been developed during the past decade (for details, see relevant publications [16-21] and reviews [5, 22-26]). Of the earlier related efforts, the CAVEAT program, based on large structure collections of tricyclic rings (TRIAD) and... 

Lauri G and P A Bartlett 1994. CAVEAT - A Program to Facilitate the Design of Organic Molecules Journal of Computer-Aided Molecular Design 8 51-66. 

Lanri G, Bartlett PA. CAVEAT A program to facilitate the design of organic molecnles. J Comput-Aided Mol Des 1994 8 51-66. 

Bartlett PA, Shea GT, Telfer SJ, Waterman S. CAVEAT a program to... 

Bartlett, P.A., Shea, G.T., Teleer, S.J., and Waterman, S. CAVEAT a program to facilitate the structure-derived design of biologically active molecules. Spec. Publ- R. Soc. Chem. 1989, 78, 182-196 (Mol. Recognit. Chem. Biochem. Probl.J. 

The one caveat common to all these methods is that the model is only able to perceive compounds that fit into the pharmacophore known for the target. This means that even for targets of known function, new hits will only be identified that are perceived to be similar by the program to those already identified. 

With the recent appearance of twelve-step programs not only for food and relationship junkies but also for those hooked on debt or on the internet, perhaps these words have lost some of their rhetorical force. Still, the caveat is well taken we should remain wary of the tendency to conflate devotion and addiction, temptation and compulsion. 

The DOE attempt at standardized analyses as done by C. F, Braun is not the complete answer. Only the five processes in the DOE/AGA development program plus Lurgi dry-bottom were included and C. F. Braun s caveat on the capital cost estimates is significant since capital related costs are a substantial portion of the synthetic fuel product costs. 

Why then ever use simple oscillator models For many materials, fits of such models to incomplete data are all that are available for computation. More important, to learn about the connection between spectra and forces, it helps to connect forces with analytic forms of the dielectric function. Although the forms themselves are approximate, they present a familiar language in which ever-more-detailed spectral information can be intuitively expressed. All of this goes with the caveat that these models allow only relatively crude estimates of the magnitudes and directions of the forces. In this spirit, this section tabulates parameters for e(if) and presents some elementary programs. 

Before going further, we offer some important caveats about the results obtainable. First, this chapter does not encompass every conceivable computational chemistry program. Thousands of programs are now in use, and it is impractical to track every one. An attempt is made to cover programs many readers would find of most interest. In the future, additional programs of interest can be covered. 

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