CHEMISTRY

 

Chemical structures contain a wealth of valuable information, yet deriving it remains a challenge.

The BIOVIA Pipeline Pilot Chemistry Collections provide the technical foundation to allow scientists and programmers to rapidly extract actionable insight from chemistry data.

Chemistry Collection

The BIOVIA Pipeline Pilot Chemistry Collection offers a comprehensive set of tools to add chemistry-specific functionality to Pipeline Pilot protocols. Access, process, model and deploy solutions to extract actionable insight from your chemical data.

  •     Read and write chemistry data your way
    • Utilize formats like SD, RG, and RXN (from MDL), SMILES, SMIRKS, SMARTS, TDT (from Daylight), MOL2 (from Tripos) and public formats such as PDB
  •     Apply data science and machine learning to chemistry
    • Extended Connectivity Fingerprints (ECFPs) help identify key structural features for searching, clustering and modeling applications
  •     Filter and manipulate data via chemical properties
    • Prepare data for analysis with substructure filters,  Lipinski filters or create your own
  •     Automate calculations and workflows
    • Calculate properties like AlogP, pKa, solubility, electrotopological indices and solvent accessible surface area for thousands of molecules in seconds
  •     Clear up analysis with out of the box tools
    • Matched Molecular Pairs, Hierarchical Scaffold Classification, Quantitative Estimate of Drug-Likeness, Synthetic Accessibility and more
ADMET Collection

Optimizing absorption, distribution, metabolism, excretion, and toxicity (ADMET) properties for therapeutic candidates is key to their development. The ADMET Collection models various biological activities such as human intestinal absorption, plasma protein binding, hepatotoxicity and more.

  • Rapidly profile compound collections for ADMET property distributions
  • Eliminate compounds with bad ADMET characteristics
  • Propose refinements to compounds to improve their ADMET properties
  • Blend ADMET properties with other data in reports