Applications of Discovery Studio Software

Discovery Studio (DS) is a suite of software for modeling small and polymeric systems. It is developed and distributed by Dassault Systèmes BIOVIA (formerly Accellrys). This product suite features a robust academic collaboration program that supports scientific research and leverages many software algorithms originally developed in the scientific community, including CHARMM, MODELLER, DELPHI, ZDOCK, DMol3, and more. Key capabilities of DS currently include protein characterization (including protein-protein interactions), homology modeling, molecular mechanics calculations, and molecular dynamics simulations, structure-based drug design tools (including ligand-protein interactions, new drug design), molecular docking, small molecule-based drug design tools (including quantitative structure-activity relationship, pharmacophore, database screening, ADMET), design and analysis of combinatorial libraries. DS can be applied to the following research areas of life sciences: new drug discovery, bioinformatics, structural biology, enzymology, immunology, virology, genetics, and tumor research.

Our Services Based on DS Software

On the DS software platform, CD ComputaBio can provide customers with a full range of biopharmaceutical design support for performing hybrid QM/MM calculations, pharmacophore modeling, polymer design and validation, and more.

  • Homology Modeling
  • Homologous protein models are evaluated in DS mainly through Ramachandran plot and Profile-3D. Ramachandran plot is to evaluate the rationality of the backbone conformation of two adjacent peptide units by the minimum contact distance between non-bonded atoms in the protein and to represent the allowed and disallowed conformations in the protein. Profile-3D uses the 3D-1D scoring function to detect the matching relationship between the constructed model and its own amino acid sequence. The higher the score, the more reliable the homology model.

Antibody modeling sample Fig 1. Antibody modeling sample

  • ADMET Prediction
  • ADMET properties refer to the absorption, distribution, metabolism, excretion, and toxicity of molecules in the organism.

    • Aqueous solubility calculation
    • Blood-brain barrier penetration calculation
    • Cytochrome P4502D6 inhibition calculation
    • Hepatotoxicity prediction
    • Human intestinal absorption calculation
    • Plasma protein binding calculation
    • Prediction of the toxicological properties of compounds
    • Developmental toxicity potential (DTP) prediction
    • Mutagenicity (Ames test) prediction
    • Rodent carcinogenicity prediction
    • Rat chronic oral lowest observed adverse effect level
    • Skin sensitization (GPMT) prediction
    • Skin irritancy prediction
    • Rat oral LD50
    • Maximum tolerated dosage
    • Fathead minnow LC50
    • Daphnia magna EC50
    • VlogP prediction
    • Ocular irritation prediction
    • Inhalational LC50 prediction
    • Aerobic biodegradability prediction
  • Amino Acid Mutation
  • Amino acid site-directed mutagenesis of proteins can be used in the design of enzymes and antibodies to improve binding affinity.

    • Virtual amino acid mutation
    • Saturation mutation
    • Simultaneous mutation of multiple amino acids

Related Links

Discovery Studio LibDock Tutorial

* For Research Use Only.