Bioinformatics Bioinformatics Software Molecular Docking

Discovery Studio+

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Discovery Studio is a suite of life science software solutions including tools for proteins, ligands, simulating small molecule and macromolecule systems. It is developed and distributed by Dassault Systemes BIOVIA (formerly Accelrys). The product suite has a strong academic collaboration programme, supporting scientific research and makes use of a number of software algorithms developed originally in the scientific community, including CHARMM, MODELLER, DELPHI, ZDOCK, DMol3 and more. 

Discovery Studio is a single unified, easy-to-use, graphical interface for powerful drug design and protein modeling research. Discovery Studio contains both established gold-standard applications (e.g., Catalyst, MODELER, CHARMm, etc.) with years of proven published results, as well as cutting-edge science to address today’s drug discovery challenges. Discovery Studio is built on the Pipeline Pilot Enterprise Server™ operating platform, allowing seamless integration of protein modeling, pharmacophore analysis, and structure-based design, as well as third-party applications.

Discovery Studio provides software applications covering the following areas:

  • De novo ligand design
  • Electrostatics
  • Fragment-based lead design and optimization
  • Sequence search, alignment and analysis
  • Simulations
    • Including Molecular Mechanics, Molecular Dynamics, Quantum Mechanics
    • For molecular mechanics based simulations: Include implicit and explicit-based solvent models and membrane models
    • Also includes the ability to perform hybrid QM/MM calculations
  • Ligand Design
    • Including tools for enumerating molecular libraries and library optimization
  • Pharmacophore modeling
    • Including creation, validation and virtual screening 
  • Structure-based Design
    • Including tools for fragment-based placement and refinement, receptor-ligand docking and pose refinement, de novo design
  • Macromolecule design and validation
  • Macromolecule engineering
    • Specialist tools for protein-protein docking
    • Specialist tools for Antibody design and optimization
    • Specialist tools for membrane-bound proteins, including GPCRs
  • QSAR
    • Covering methods such as multiple linear regression, partial least squares, recursive partitioning, Genetic Function approximation and 3D field-based QSAR
  • ADME
  • Predictive toxicity

Features 

  • 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.
  • 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.
  • WebGL 3D visualizer.
    • This 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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