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: (
) Representation of molecular data using a trigonometric model; (
) Modelling of molecular interactions with all-atoms force field energy functions and (
) 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.
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