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Databases: |
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Spartan Molecular Database |
Structure, substructure, name and formula searching of:
Small Molecules: More than 120,000 organic molecules (average weight
~250 amu)
Maybridge: More than 70,000 diverse conformational libraries from
the Maybridge Compendium, "Compounds for Drug Discovery Chemistry".
Pharmaceuticals: More than 5,000 diverse conformational libraries
of known drugs and drug candidates.
Protein Bound Ligands: An included set of protein bound drugs and
drug-like molecules from the public Protein Databank.
SMD is automatically structure searched when building or importing.
Users can replace constructed/imported systems with database entries
with a single mouse-click. SMD entries contain molecule name, 3-D
structure, weight, area, volume, Polar Surface Area, LogP, gas phase
energy, aqueous energy, dipole moment and vector, and CAS number (if
available). |
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Cambridge Structural Database |
Trident accesses the Cambridge Structural Database (CSD)*
of more than 355,000 experimental X-ray crystal structures for organic
and organometallic molecules. Access to molecular structure, name,
CSD refcode and original published reference is available. |
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Protein Databank |
Users can seamlessly retrieve PDB files from the Protein Databank
website by searching via structure PDB ID. |
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GUI Features: |
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Structure Refinement |
Trident includes a convenient 'front-end' energy minimization
feature using the MMFF94 (molecular mechanics force field) to assist
users with molecule construction. |
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Structure Query |
All systems may be queried for atom to atom distances, angles, and
dihedral angles. Atoms may be "frozen" to maintain user
defined geometries during Structure/Property calculations. |
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