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
Structure Search Shop Online Download Databases Request a CD
Structure Search eChemStore Download Request CD

Site Search

Compound Search



Contact Us

Phone: 302-292-8500
Fax: 302-292-8520

MyriaScreen II – diversity screening library from Sigma-Aldrich and TimTec
ApexScreen is a collection of 5,040 compounds that were selected to represent the diversity of TimTec stock
Chemistry reagents, HPLC columns, natural compounds
innovative software packages for chemical database management, chemical web server, structure drawing, diversity analysis, clustering, HTS and combinatorial chemistry, prediction of LogP/solubility/Pk, and Spectra Management