Evolutionary algorithms and de novo peptide design

作     者：Belda, I Llorá, X Giralt, E 

作者机构：Univ Barcelona Inst Recerca Biomed Barcelona E-08028 Barcelona Spain Univ Illinois Natl Ctr Supercomp Applicat Illinois Genet Algorithms Lab Urbana IL 61801 USA Univ Barcelona Dept Quim Organ E-08028 Barcelona Spain 

出 版 物：《SOFT COMPUTING》 (Soft Comput.)

年 卷 期：2006年第10卷第4期

页      面：295-304页

核心收录：

学科分类：08[工学] 0812[工学-计算机科学与技术（可授工学、理学学位）] 

主　　题：ligand design peptide design surface patch evolutionary algorithms genetic algorithms 

摘      要：One of the goals of computational chemistry is the automated de novo design of bioactive molecules. Despite significant progress in computational approaches to ligand design and efficient evaluation of binding energy, novel procedures for ligand design are required. Evolutionary computation provides a new approach to this design issue. This paper presents an automated methodology for computer-aided peptide design based on evolutionary algorithms. It provides an automatic tool for peptide de novo design, based on protein surface patches defined by user. Regarding the restrictive constrains of this problem a special emphasis has been made on the design of the evolutionary algorithms implemented.