Impact of different software implementations on the performance of the <i>Maxmin</i> method for diverse subset selection

作     者：Schmuker, Michael Givehchi, Alireza Schneider, Gisbert 

作者机构：Goethe Univ Frankfurt Inst Organ Chem & Chem Biol D-60439 Frankfurt Germany 

出 版 物：《MOLECULAR DIVERSITY》 (分子差异)

年 卷 期：2004年第8卷第4期

页      面：421-425页

核心收录：

学科分类：0710[理学-生物学] 1007[医学-药学(可授医学、理学学位)] 07[理学] 070203[理学-原子与分子物理] 0703[理学-化学] 0702[理学-物理学] 

基　　金：Beilstein-Institut zur Forderung der Chemischen Wissenschaften  Frankfurt 

主　　题：chemical diversity combinatorial library drug discovery programming language virtual screening 

摘      要：Besides the choice of an automated software method for selecting maximally diverse compounds from a large pool of molecules, it is the implementation of the algorithm that critically determines the usefulness of the approach. The speed of execution of two implementations of the Maxmin algorithm is compared for the selection of maximally diverse subsets of large compound collections. Different versions of the software are compared using various C compiler options and Java virtual machines. The analysis shows that the Maxmin algorithm can be implemented in both languages yielding sufficient speed of execution. For large compound libraries the Java version outperformes the C version. While the Java version selects the same compounds independent of the virtual machine used, the C version produces slightly different subsets depending on the compiler and on the optimization settings.