Calculation of substructural analysis weights using a genetic algorithm.
J Chem Inf Model
; 55(2): 214-21, 2015 Feb 23.
Article
in En
| MEDLINE
| ID: mdl-25615712
ABSTRACT
This work describes a genetic algorithm for the calculation of substructural analysis for use in ligand-based virtual screening. The algorithm is simple in concept and effective in operation, with simulated virtual screening experiments using the MDDR and WOMBAT data sets showing it to be superior to substructural analysis weights based on a naive Bayesian classifier.
Full text:
1
Collection:
01-internacional
Database:
MEDLINE
Main subject:
Algorithms
/
High-Throughput Screening Assays
/
Genetics
Type of study:
Prognostic_studies
Language:
En
Journal:
J Chem Inf Model
Year:
2015
Document type:
Article