Recording Evolution Supervised by a Genetic Algorithm for Quantitative Structure-Activity Relationship Optimization

Applied Medical Informatics. 2010;26(2):89-100

 

Journal Homepage

Journal Title: Applied Medical Informatics

ISSN: 1224-5593 (Print); 2067-7855 (Online)

Publisher: SRIMA Publishing House

Society/Institution: Romanian Medical Informatics Society

LCC Subject Category: Medicine: Medicine (General): Computer applications to medicine. Medical informatics

Country of publisher: Romania

Language of fulltext: English

Full-text formats available: PDF

 

AUTHORS

Lorentz JÄNTSCHI
Sorana D. BOLBOACĂ
Radu E. SESTRAŞ

EDITORIAL INFORMATION

Blind peer review

Editorial Board

Instructions for authors

Time From Submission to Publication: 12 weeks

 

Abstract | Full Text

A genetic algorithm for structure-activity relationships optimization was developed and implemented. The genetic algorithm was designed to be feed with families of molecular descriptors, and was tested on Molecular Descriptors Family. The objective of the genetic algorithm was to optimize the multiple linear regressions with four descriptors for prediction of octanol-water partition coefficient (expressed in logarithmic scale) of a series of 206 polychlorinated biphenyls. Relevant factors for evolution were parameterized in the implementation of the evolutionary program. The configuration file allows running of the genetic algorithm under different settings of parameters. The defined parameters were parameters used to characterize the adaptation to the environment (three parameters), to characterize the breading sample (four), the reproduction (four), the evolution objective (two), the selection (ten), the survival (four), and the program execution (three).