TY - GEN
T1 - A parallel evolutionary approach to the molecular docking problem
AU - Espinosa-Galindo, Daniel
AU - Fernández-Flores, Jesús A.
AU - Almanza-Román, Inés A.
AU - Palma-Orozco, Rosaura
AU - Rosas-Trigueros, J. Orge L.
N1 - Publisher Copyright:
© Springer International Publishing AG 2017.
PY - 2017
Y1 - 2017
N2 - The ligand-protein molecular docking is an unsolved problem in Bioinformatics consisting in determining the way in which two such molecules bind in nature, depending on their structure and interaction. The solution of this problem is one of the core aims of Bioinformatics and the basis for the rational drug design process. Through the use of evolutionary and parallelization techniques, a new approach is presented, consisting of a threaded implementation of an island model genetic algorithm. The results show a mixed outcome, with an aided search version achieving quick and accurate predictions, while the more ambitious free search proposal still does not produce acceptable results. Additional advantages of the software obtained are cross-platform nature, reasonable performance on average consumer hardware and ease of use.
AB - The ligand-protein molecular docking is an unsolved problem in Bioinformatics consisting in determining the way in which two such molecules bind in nature, depending on their structure and interaction. The solution of this problem is one of the core aims of Bioinformatics and the basis for the rational drug design process. Through the use of evolutionary and parallelization techniques, a new approach is presented, consisting of a threaded implementation of an island model genetic algorithm. The results show a mixed outcome, with an aided search version achieving quick and accurate predictions, while the more ambitious free search proposal still does not produce acceptable results. Additional advantages of the software obtained are cross-platform nature, reasonable performance on average consumer hardware and ease of use.
KW - Bioinformatics
KW - Docking
KW - Evolutionary Computing
KW - Parallel Computing
UR - http://www.scopus.com/inward/record.url?scp=85019122660&partnerID=8YFLogxK
U2 - 10.1007/978-3-319-57972-6_19
DO - 10.1007/978-3-319-57972-6_19
M3 - Contribución a la conferencia
SN - 9783319579719
T3 - Communications in Computer and Information Science
SP - 257
EP - 268
BT - High Performance Computing - 3rd Latin American Conference, CARLA 2016, Revised Selected Papers
A2 - Barrios Hernandez, Carlos Jaime
A2 - Gitler, Isidoro
A2 - Klapp, Jaime
PB - Springer Verlag
T2 - 3rd Latin American Conference on High Performance Computing, CARLA 2016
Y2 - 29 August 2016 through 2 September 2016
ER -