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Cambridge structural database
Abstract
Comprehensive suite from the Cambridge Crystallographic Data Centre (CCDC) for end-to-end molecular design.Database & Core Tools (CSD-Core):
- The Cambridge Structural Database (CSD): The core repository for small molecule, organic, and metal-organic crystal structures.
Mercury: For comprehensive 3D crystal structure visualization and analysis. [...]
ConQuest: For searching the CSD.
Mogul: For checking molecular geometry against CSD data.
CSD Python API: For custom analysis and scripting.
- Discovery Tools (CSD-Discovery):
GOLD: For protein-ligand docking.
CSD-CrossMiner: For finding pharmacophores in protein and small-molecule structures.
CSD-Conformer Generator: For creating accurate molecular conformers.
SuperStar: For knowledge-based pharmacophore prediction.
CSD-Ligand Overlay: For flexible alignment of ligands.
- Materials Tools (CSD-Materials):
Solid Form Analysis: Tools for polymorph risk assessment, including hydrate/solvate/aromatics analyzers.
Crystal Packing Similarity: To analyze and compare crystal structures.
Hydrogen Bond Propensity & Statistics: To predict and analyze intermolecular interactions.
Full Interaction Maps: For visualizing intermolecular interactions.
Morphology Modelling: Including BFDH calculations.
- Particles Tools (CSD-Particles)
Surface Analysis: Visualizes surface charge, topology (rugosity, RMSD), and chemical properties (H-bond donors/acceptors) to assess wettability and interaction potential.
Morphology Prediction: Calculates the expected shape of crystals based on their structure.
Slip Plane Identification: Identifies potential slip planes to understand mechanical behavior during tableting or milling.
Full Interaction Maps (FIMs): Maps potential interactions on the particle surface to predict, for example, hydrophobicity or hydrophilicity.
Integration: Available within the Mercury software for visualization and via the CSD Python API for automation.
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B. UNIV.TS-RISORSE ELETTRONICHE
Supplier/Publisher: The Cambridge Crystallographic Data Centre
La risorsa può essere utilizzata sia online da rete di ateneo sia offline scaricando e installando sul proprio pc il software CSD. Le credenziali per scaricare il software CSD vanno chieste scrivendo dal proprio indirizzo di posta istituzionale all'indirizzo sba-rea@units.it una mail con il testo reperibile qui: https://sebina.units.it/sebinaBO/repository/opac/Richiesta_credenziali_UniTS.txt
La risorsa può essere utilizzata sia online da rete di ateneo sia offline scaricando e installando sul proprio pc il software CSD. Le credenziali per scaricare il software CSD vanno chieste scrivendo dal proprio indirizzo di posta istituzionale all'indirizzo sba-rea@units.it una mail con il testo reperibile qui: https://sebina.units.it/sebinaBO/repository/opac/Richiesta_credenziali_UniTS.txt