SEURAT – Preclinical Development
The PK, Toxicology and Pharmacology groups in your drug
discovery and development efforts can also benefit from the use of SEURAT.
The ability to perform pKa predictions, simply search for
all PK results for a set of compounds and link out to the full PK report where
available provide your preclinical stuaff with a
place to both collaborate and to publish their results to the wider project
audience.
1.1 pKa property calculation. 1
1.2 Linking to PK reports. 1
1.3 Searching the RTECS database. 2
SEURAT supports a wide array of property calculations some
of which rely on 3rd party property calculators (pKa is calculated
by the protonation property calculators from ChemAxon www.chemaxon.com).
The list below shows all the properties that SEURAT comes
preconfigured to produce for a set of compounds in the Assay Display and
whether that property depends on licenses from third parties or is calculated
natively by SEURAT.
The following properties are
computed natively in SEURAT
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Parent Exact Mass
|
Molecular Weight
|
Ertl PSA
|
|
SEURAT ClogP
|
SMPC ClogP
|
H-Bond Acceptors
|
|
H-Bond Donors
|
Rotatable Bonds
|
|
The table below tries to
capture the required combination of software package and platform for those
properties that are not computed natively in SEURAT:
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|
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Example of a PK
report that SEURAT can easily link out to from, for example, the PK Protocol identifier column within the Assay
Display for a given PK “assay”
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SEURAT can link specifically to PK reports based on the
presence of certain assay types of the PK “assays”. In general SEURAT can link
to any valid URL as loaded into the database or entered manually using user
defined columns.
Toxicologist can also use the Registry of Toxic Effects of
Chemical Substances Tool (RTECS) to structure search (sub structure, similarity
and exact) a database of compounds in order to look for, learn from and avoid compounds
that are likely to exhibit similar toxicity problems.
