Archives mensuelles: octobre 2016

Représentation d’une liaison chimique

Modeling biophysical and biological properties from the characteristics of the molecular electron density, electron localization and delocalization matrices, and the electrostatic potential Authors First published: 28 April 2014Full publication history DOI: 10.1002/jcc.23608View/save citation Cited by: 23 articles Funding Information Abstract The electron density and the electrostatic potential are fundamentally related to the molecular hamiltonian, and…
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Prédictions massives

OCEAN: Optimized Cross rEActivity estimatioN The prediction of molecular targets is highly beneficial during the drug discovery process, be it for off-target elucidation or deconvolution of phenotypic screens. Here, we present OCEAN, a target prediction tool exclusively utilizing publically available ChEMBL data. OCEAN uses a heuristics approach based on a validation set containing almost 1000…
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