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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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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