Computer-aided design function

Computer-aided inhibitor design is a relatively new and powerful approach for the development of novel, potentially potent, nonsubstrate-analogue enzyme inhibitors. Computer-aided methods and biological screening can each lead to new classes of novel inhibitors. However, computer-aided design methods can focus the search for inhibitors, thereby circumventing much of the time-consuming synthetic and natural product purification procedures for those compounds they find unlikely to function as inhibitors. 

Fig. 18 Detrended fluctuation function for the copolymer sequences of length N = 1024, which were generated via surface-induced computer-aided design. Solid line shows the analytical (PM) result at

Kozlowski, M. C., Panda, M. Computer-Aided Design of Chiral Ligands. Part 2. Functionality Mapping as a Method To Identify Stereocontrol Elements for Asymmetric Reactions. J. Org. Chem. 2003, 68, 2061-2076. 

Examples of the optimal inhomogeneity functions obtained by computer-aided design method are shown below. Fig. 4 shows an example of the optimal concentration functions for Bi-Te alloys. Fig. 5 - for Pb-Te alloys. Fig. 6 - for Si-Ge alloys. One of the dependencies can be obtained within 10-15 minutes of work of even not very high speed computer of the type IBM-486, which proves the efficiency of the developed program. Naturally, each specific case of FGM use requires individual function of material inhomogeneity, otherwise the use of FGM will be inefficient. 

Biomolecular three-dimensional structure database records are cmrently not compatible with macroscopic software tools such as those based on CAD software. Computer-aided design software represents a mature, robust technology, generally superior to the available molecular structure software. However, CAD software and file formats in general are ill-suited to examine the molecular world, owing to the lack of certain specialty views and analytical functions built in for the examination of details of protein structures. 

Kuttig, D. (1992, June). A model for describing functional modehng in the computer-aided design process. EDC-Workshop, Understanding Function and Function to Form Evolution, Cambridge, UK. 

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