Choquet integral-based fuzzy molecular characterizations: when global definitions are computed from the dependency among atom/bond contributions (LOVIs/LOEIs).

César R García-JacasLisset Cabrera-LeyvaYovani Marrero-PonceJosé Suárez-LezcanoFernando Cortés-GuzmánMario Pupo-MeriñoRicardo Vivas-Reyes

Published in: Journal of cheminformatics (2018)

All in all, it can be concluded that the Choquet integral constitutes a prominent alternative to compute fuzzy 2D/3D-MDs from LOVIs/LOEIs. In this way, better characterizations of the compounds can be obtained, which will be ultimately useful in enhancing the modelling ability of existing traditional 2D/3D-MDs.

Keyphrases

neural network
molecular dynamics
electron transfer
single molecule
diffusion weighted imaging
magnetic resonance imaging
computed tomography
magnetic resonance
transition metal