Archives de la catégorie: Articles

PELIKAN’s Maiden Flight

PELIKAN's Maiden Flight - Geometric Searching in Protein-Ligand Interfaces Matthias Rarey - Professor at the University Hamburg  We have more than 120,000 protein structures at our fingertips, we are able to quickly access this data by all kind of keyword and sequence queries. But when it comes to querying the real content, the 3D structure,…
lire la suite

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…
lire la suite

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…
lire la suite