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Cheminformatics
Services
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Data
Management, Data Entry,
Diversity Analysis,
Physico-chemical Property
Calculations, Drug-like
Characteristic Selection
Parameters, Consulting and
Programming |
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Phone:1-302-292-8500 Fax
302-292-8520
Email
info@timtec.net
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Cheminformatics Services
Data Management
- Database development and
updating
- Undesirable molecule elimination
- Library comparisons
- Duplicate structure
identification and elimination
- Data format conversion (SDF,
ISIS/Base, MOL, LST, Excel,
JCAMP-LINK, NIST MS)
Data Entry
- Structure drawing
- Spectral information entry
- Other data entry
Diversity Analysis
- Molecular diversity analysis
- Database comparison and sorting
by diversity
- Similarity index calculation for
any chemical compound with all
other compounds in any database
- Complete similarity matrix
calculation for any database of
chemical compounds
- Whole diversity estimation of
any compound database
- Diverse subset selection of
compounds from any database
- Selective import of a subset of
dissimilar compounds from an
external database
- Heterocycles diversity analysis
and database sorting
Physico-chemical Property
Calculations
- Lipophilicity (cLogP and cLogD)
- Solubility (LogSw)
- Intestinal absorption in humans
(FA)
Drug-like Characteristic Selection
Parameters
Lipinski Rule of Five
requirements can be incorporated into
any compound selection process
- H-bond donors < 5
- H-bond acceptors < 10
- Log P < 5
- Mol. Weight < 500
- Free-rotation bonds < 10
Consulting and Programming
- Medicinal chemistry and organic
synthesis
- Internet chemical database setup
and development
- Custom programming
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