For more details, see the Feature List
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 staff with a place to both collaborate and to publish their results to the wider project audience.
pKa Property Calculation
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
| 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:
| Property | Supported OS | Required Software Package |
|---|---|---|
| pKa | Unix (tested on Linux and Aix) and windows | www.chemaxon.com |
| CLogP | Unix (tested on Linux and Aix) and windows | www.chemaxon.com |
| CLogD | Unix (tested on Linux and Aix) and windows | www.chemaxon.com |
| hERG Binder | Unix (tested on Linux and Aix) | Admetis Strand Life Sciences www.strandgenomics.com and www.admetis.com |
| ACDLabs logS (mol/l) | Unix, Windows | www.acdlabs.com |
| ACDLabs logS (uM) | Unix, Windows | www.acdlabs.com |
| Lipinski Filter | Unix | MOE www.chemcomp.com |
| Lipinski Score | Unix | MOE www.chemcomp.com |
| Veber Filter | Unix | MOE www.chemcomp.com |
| QSAR- CaCo-2 Cell Permeability | Unix | MOE www.chemcomp.com |
| QSAR- Human effective permeability | Unix | MOE www.chemcomp.com |
| Aromatic Atoms | Unix | MOE www.chemcomp.com |
| Aromatic Bonds | Unix | MOE www.chemcomp.com |
| VDW Volume | Unix | MOE www.chemcomp.com |
Linking to PK Reports
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.
|
PK ReportExample 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" |
Searching the RTECS database
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.