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Finding Biological Active Compounds in Large Databases;
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A method is proposed, and shown to be able to find active compounds in a Large Database by iterative selection/screening cycles. The method is derived from genetic algorithms. Starting from an initial small parent population the next compounds to screen are selected by similarity search based on the structural features of two high rating parents. The performance of the method is demonstrated using 20000 compounds with biological data from the NCI1 database.
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Organic Chemistry Resources Worldwide: An Intuitive WWW Resource Guide for Synthetic Organic Chemists
The use of computers in organic laboratories is not as straightforward as in other chemistry disciplines. After all, the synthesis of organic compounds is more then a few mouse clicks away. Generally speaking, the need of organic chemists for using bits and bytes stops after mastering word processing and chemical drawing programs. In this respect, the arrival of the Internet is intriguing. It opens a window of opportunities but practicing organic chemists are hard to convince how this new technology can help them achieving their goals. The impressive amount of information is both a blessing and burden. An attempt to find an answer to a specific question is most of the time accompanied by an inefficient use of the researchers� time sieving through unrelated/irrelevant site
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