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Cheminformatics Services

AURUM Pharmatech provides various cheminformatics services for small-mid-sized Pharmaceutical companies. Additionally, we can also develop custom application (web/software) to meet your needs. Here are areas where we can be helpful:

  • Calculation of Molecular Properties and Prediction of Bioactivity
  • Molecular Database - Substructure and Similarity Search
  • Molecule Editors for Web
  • Library comparisons
  • Molecular diversity analysis
  • Physico-chemical Property Calculations

Database Setup and Management :

We can also create and maintain databases for your organization.

  • Database development and updating
  • Library comparisons
  • Duplicate structure identification and elimination
  • Data format conversion (SDF, ISIS/Base, .db, Smiles and various other extensions)
  • Generating Chemical Index

Perform your Medicinal Chemistry Calculations :

Drug-like Characteristic Selection Parameters -Lipinski Rule of Five requirements and other filters can be introduced to your existing database. For example **,

  • H-bond donors < 5
  • H-bond acceptors < 10
  • Log P < 5
  • Mole weight < 500
  • Free-rotation bonds < 10

**These values can be modified based on your needs.

Consulting and Programming – Please contact us for other consulting or programing based on your need.