Cheminformatics

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