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.