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