Library design algorithms

Multi-objective Library Design Algorithm Description... 

Library Design Based on Special Data Mining Algorithms... 

LIBRARY DESIGN BASED ON SPECIAL DATA MINING ALGORITHMS... 

Knowledge-based data mining algorithms used for correlation of molecular properties with specific activities play an increasingly significant role in modern strategies of chemical library design as relatively inexpensive, yet comprehensive tools. The ability to identify compounds with the desired... 

In general, larger libraries, other than those of Pharmacopeia and Houghten, have tended to be in the range of 5000 to 15000 compounds, particularly if the enhre library was purified and stored as individual compounds. The same methods and algorithms as for diverse library design apply here. However, it now becomes possible... 

The MOGA algorithm has been adopted in the MoSELECT library design program (32-34). MoSELECT derives from the earlier SELECT program with... 

The methods of simulated annealing (26), genetic algorithms (27), and taboo search (29) are three of the most popular stochastic optimization techniques, inspired by ideas from statistical mechanics, theory of evolutionary biology, and operations research, respectively. They are applicable to our current problem and have been used by researchers for computational library design. Because SA is employed in this chapter, a more-detailed description of the (generalized) SA is given below. 

The methods used for catalyst library design are quite divers. Industrial companies, like Symix, Avantium, hte GmbH, Bayer AG are using their own proprietary methods. In academic research the Genetic Algorithm (GA) is widely applied [11,12]. Recently Artificial Neural Networks (ANNs) and its combination with GA has been reported [13,14]. In these studies ANNs have been used for the establishment of composition-activity relationships. 

P. J., Green, D. V. S. (2002) Combinatorial library design using a multiobjective genetic algorithm. J Chem Inf Comput Sci 42, 375-385. 

Key words Multi-objective molecular library design, multi-objective evolutionary algorithm,... 

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