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Efficiently generate and parameterise bioactive conformers of ligands binding to neuronal proteins

Central Nervous System (CNS) ligands is a platform designed to efficiently generate and parameterize bioactive conformers of ligands binding to neuronal proteins. CNS conformers are generated using a powerful multilevel strategy that combines a low-level (LL) method for sampling the conformational minima and high-level (HL) ab-initio calculations for estimating their relative stability.CNS database presents the results in a graphical user interface, displaying small molecule properties, analyses and generated 3D conformers. All data produced is available to download. CNS ligands provides important data for workflows for parameter generation and mechanistic studies of neuronal cascades using multi-scale molecular simulations in the Human Brain Project.

Bioactive conformations showed in the Central Nervous System (CNS) ligands database web-based graphical infrastructure. The neurological disease-associated compound Bifeprunox is shown as an example.

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