BIOVIA Discovery Studio

As official BIOVIA reseller in Europe, Discngine offers BIOVIA's flagship for computational chemistry and biology, Discovery Studio.

 

Comprehensive Modeling and Simulations for Life Sciences

Drug discovery is a multi-objective optimization. Scientists have to optimize both biochemical potency and characteristics such as ADME and toxicity. The latest release of BIOVIA’s predictive science application, Discovery Studio®, continues the evolution of new science in its market-leading biological simulation tools and enhancements to its small molecule design suite. Built on BIOVIA Foundation™(formerly Accelrys Enterprise Platform), Discovery Studio® is uniquely positioned as the most comprehensive, collaborative modeling and simulation application for Life Sciences discovery research.

With Discovery Studio, you can:

  • Investigate and test hypotheses in silico prior to costly experimental implementation, thus reducing the time and expense involved in bringing products to market.
  • Drive scientific exploration from target identification to lead optimization with a wealth of trusted life science modeling and simulation tools.
  • Leverage an open and scalable platform to automate processes, create and deploy custom workflows with BIOVIA Pipeline Pilot, and integrate data types, databases, and third-party or in-house tools.
  • Enhance personal productivity and boost team collaboration by enabling researchers to share data and make better informed decisions.

Partner Science:

  • CHARMm: Incorporates the latest release of the molecular dynamics simulation software, version 39b1. The well-known CHARMM software is developed by the group of 2013 Nobel Prize in Chemistry, Martin Karplus.
  • GOLD: Dock Ligands (GOLD) now includes support for the latest release of CCDC GOLD, version 5.3. 
  • NAMD: Distributed with the NAMD CPU edition, version 2.9.
  • MODELER: Incorporates the latest release of the academic MODELLER, version 9.14.

GPCR-ligand interactions in a 3D viewer (left part) interactively linked to a 2D ligand interaction diagram (right part).

Discovery Studio Capabilities

  • Simulation (Minimization, MD, QM/MM)
  • Macromolecule Design and Analysis
  • Antibody Modeling
  • Structure-Based Design 
  • Pharmacophore and Ligand-Based Design
  • QSAR, ADMET and Predictive Toxicology
  • X-Ray
  • Visualization

New Features in the Latest Release 4.5

  • Antibody Modeling Cascade.
    • Automatically generate accurate and robust 3D model structures for one or more antibody Fab or Fv regions, starting from a set of light and heavy antibody chain sequences.
  • Protein property predictions f(pH). 
    • Includes new features to calculate mean atomic charges, average dipole moment, net charge, electrostatic contribution to the solvation energy as a function of pH. 
    • Together, these properties are useful in studying protein solubility and viscosity, protein-protein docking and enzyme activity.
  • CHARMM Substructure typing engine. 
    • Uses sub-structure pattern matching to assign atom types for charmm36, charmm27, and charmm22 forcefields.
    • This provides improved typing for many chemical functional groups, including carbohydrates, lipids, and ligands, etc.(e.g., retinol.)
    • Handles modified amino acid residues such as glycosylated Asn.
    • Includes the ability to import and assign custom atom types and parameters
  • WebGL 3D visualizer.
    • his release includes the first prototype version of our next generation Web Viewer.
    • Based on WebGL technology that is now widely available in modern web browsers, it delivers 3D rendering performance comparable to the Discovery Studio client.

 

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