A Multi-Objective Optimization Energy Approach to Predict the Ligand Conformation in a Docking Process

Created by W.Langdon from gp-bibliography.bib Revision:1.8051

@InProceedings{sandoval:2013:EuroGP,

• author = "Angelica Sandoval-Perez and David Becerra and Diana Vanegas and Daniel Restrepo-Montoya and Fernando Nino",
• title = "A Multi-Objective Optimization Energy Approach to Predict the Ligand Conformation in a Docking Process",
• booktitle = "Proceedings of the 16th European Conference on Genetic Programming, EuroGP 2013",
• year = "2013",
• month = "3-5 " # apr,
• editor = "Krzysztof Krawiec and Alberto Moraglio and Ting Hu and A. Sima Uyar and Bin Hu",
• series = "LNCS",
• volume = "7831",
• publisher = "Springer Verlag",
• address = "Vienna, Austria",
• pages = "181--192",
• organisation = "EvoStar",
• keywords = "genetic algorithms, genetic programming",
• isbn13 = "978-3-642-37206-3",
• DOI = "doi:10.1007/978-3-642-37207-0_16",
• abstract = "This work proposes a multi-objective algorithmic method for modelling the prediction of the conformation and configuration of ligands in receptor-ligand complexes by considering energy contributions of molecular interactions. The proposed approach is an improvement over others in the field, where the principle insight is that a Pareto front helps to understand the tradeoffs in the actual problem. The method is based on three main features: (i) Representation of molecular data using a trigonometric model; (ii) Modelling of molecular interactions with all-atoms force field energy functions and (iii) Exploration of the conformational space through a multi-objective evolutionary algorithm. The performance of the proposed model was evaluated and validated over a set of well known complexes. The method showed a promising performance when predicting ligands with high number of rotatable bonds.",
• notes = "Part of \cite{Krawiec:2013:GP} EuroGP'2013 held in conjunction with EvoCOP2013, EvoBIO2013, EvoMusArt2013 and EvoApplications2013",

}

Genetic Programming entries for Angelica Sandoval-Perez David Becerra Diana Vanegas Daniel Restrepo-Montoya Luis Fernando Nino Vasquez

Citations