OpenEye Applications 2024.2.1

• OEApplications 2024.2
  • Release Highlights 2024.2.1
  • Release Highlights 2024.2.0
    • OMEGA: Thompson Sampling for Torsion Driving
    • BROOD: Bioisosteric Fragment Replacement in Macrocyclic Peptides
    • Eon TK: New Toolkit for Overlay Optimization with Shape and Charge Density
  • Supported Platforms
  • Related Application Versions
  • Detailed Release Notes 2024.2
  • AFITT 3.0.1
  • BROOD 4.1.0
  • Bioisostere TK 4.1.0
    • New features
    • Major bug fixes
    • Minor bug fixes
  • EON 3.1.0
    • New Features
    • Bug Fixes
  • Eon TK 3.1.0
    • New features
  • Zap TK 2.5.0
  • OEDocking 4.3.2
  • OEDocking TK 4.3.2
    • New features
    • Major bug fixes
    • Minor bug fixes
  • OMEGA 6.0.0
    • New Features
    • Minor Bug Fixes
  • Omega TK 6.0.0
    • New features
    • Minor bug fixes
  • MolProp TK 2.6.5
  • PICTO 5.1.2
    • New features
  • OEDepict TK 2.5.5
  • pKa-Prospector 1.2.4
  • QUACPAC 2.2.5
  • Quacpac TK 2.2.5
    • Minor bug fixes
  • ROCS 3.7.0
    • New Features
    • Minor Bug Fixes
  • Shape TK 3.7.0
    • New features
    • Minor bug fixes
  • SiteHopper 2.1.1
  • SiteHopper TK 2.1.1
    • Minor bug fixes
  • SPRUCE 1.6.1
    • New features
  • Spruce TK 1.6.1.1
    • Major bug fixes
  • Spruce TK 1.6.1
    • New features
    • Major bug fixes
    • Minor bug fixes
    • Documentation changes
  • SZMAP 1.7.1
  • Szmap TK 1.7.1
  • SZYBKI 2.8.0
  • Szybki TK 2.8.0
    • New features
  • VIDA 5.0.7
• Previous Release Highlights
  • Release Highlights 2024.1.3
  • Release Highlights 2024.1.0
    • EON: Overlay Optimization with Shape and Charge Density
    • FLYNN: Ligand fitting for Cryo-EM
    • Hydrogen Placement Updates in SPRUCE
    • Bioisostere TK: New Toolkit for Bioisosteric Fragment Replacement
  • Supported Platforms
  • Related Application Versions
  • Release Highlights 2023.2.3
    • Supported Platforms
    • Related Application Versions
  • Release Highlights 2023.1.1
  • Release Highlights 2023.1.0
    • Supported Platforms
    • Related Application Versions
  • Release Highlights 2022.2.2
  • Release Highlights 2022.2.1
    • MCS based fix during OMEGA Conformer Generation
    • New ShapeFit Algorithm for Pose Prediction
    • Protein-ligand Optimization with ff14SB forcefield and PB solvent model
    • New BROOD Fragment Databases
    • Supported Platforms
    • Related Application Versions
    • General Notices
  • Release Highlights 2022.1
    • Enhanced Stereo Information Support
    • Sheffield Solvation Model for Proteins
    • Spruce Filter and Design Unit Validation
    • Multistate Heuristic pKa Model
    • Supported Platforms
    • Related Application Versions
    • General Notices
  • Release Highlights 2021.2
    • SiteHopper: New Toolkit for Protein Binding Site Comparison
    • SZYBKI: OpenFF-Sage force field support
    • OEChem: MMCIF and CIF writers
    • Supported Platforms
    • Related Application Versions
    • General Notices
  • Release Highlights 2021.1
    • OESiteHopper: Application Suite for Rapid Protein Binding Site Comparison
    • OEDocking: Make Receptor (Receptors in Design Unit)
    • VIDA 5: Major Update and OEDesignUnit support
    • Supported Platforms
    • Related Application Versions
    • General Notices
  • Release Highlights 2020.2.2
  • Release Highlights 2020.2
    • OMEGA: New fragment library
    • OEDOCKING: Improved receptors
    • SZYBKI: A new protein force field
    • Supported Platforms
    • Related Application Versions
    • General Notices
  • Release Highlights 2020.1.1
  • Release Highlights 2020.1
  • Release Highlights 2020.0
    • OMEGA: GPU-OMEGA - GPU-accelerated torsion driving
    • SPRUCE: Protein Loop Modeling
    • SZYBKI: Custom SMIRNOFF
    • General Notices
  • Release Highlights 2019.Nov
    • SPRUCE: Application Suite for Biomolecular Structure Preparation
    • SZMAP: Simplified Workflow
    • SZYBKI: SMIRNOFF
    • General Notices
    • Platform Support
  • Release Highlights 2019.May
    • Windows Installer
    • OEZ Compressed File Format
    • General Notices
    • Platform Support
  • OEApplications 2018.Nov
    • First release of all OpenEye Applications as a single package
    • ROCS: ROCS
    • QUACPAC: Tautomers
    • General Notices
    • Platform Support

• Getting Started
  • Installation and Platform Notes
  • Release Cycle
  • Legal Notices
• AFITT 3.0.1.1
  • Overview
  • Applications
  • Utility Programs
  • FLYNN
  • Coot Integration
  • Utilities
  • Theory
  • Release History
  • Citation
• BROOD 4.1.0.1
  • Introduction
  • vBROOD
  • BROOD
  • CHOMP
  • Utilities
  • Overview
  • Human Complement C3a Receptor Example
  • Fragment Joining Tutorial
  • Generating a Database with Crystallographic Conformations
  • Theory
  • BROOD Fragment Database
  • Release History
  • Citation
• EON 3.1.0.1
  • Introduction
  • EON
  • Theory
  • Release History
  • Citation
• OEDocking 4.3.2.1
  • Introduction
  • Tutorials
  • Theory
  • FRED
  • HYBRID
  • POSIT
  • Make Receptor
  • Utilities
  • Release History
  • Citation
• OMEGA 6.0.0.1
  • Introduction
  • FILTER
  • OMEGA
  • Utilities
  • Theory
  • Release History
  • Citation
• PICTO 5.1.2.1
  • Introduction
  • PICTO
  • Release History
  • Citation
• pKa-Prospector 1.2.4.1
  • Introduction
  • pKa-Prospector
  • Release History
  • Citation
• QUACPAC 2.2.5.1
  • Introduction
  • FixpKa
  • MolCharge
  • pKaTyper
  • Tautomers
  • MolCharge Theory
  • Release History
  • molcharge Appendix: Complete list of -method options
  • Citation
• ROCS 3.7.0.1
  • Introduction
  • ROCS
  • vROCS
  • Utilities
  • ROCS Tutorials
  • Theory
  • Release History
  • List of selected ROCS publications
  • Citation
• SiteHopper 2.1.1.1
  • Introduction
  • SiteHopper Search
  • SiteHopper build
  • Release History
  • Citation
• SPRUCE 1.6.1.1
  • Introduction
  • SPRUCE
  • Superposition
  • EnumSites
  • GetStructure
  • LoopDBBuilder
  • DU2PDB
  • du2mmcif
  • Release History
  • Citation
• SZMAP 1.7.1.1
  • Introduction
  • Spruce Before Szmap
  • SZMAP
  • GamePlan
  • Utilities
  • VIDA Extensions
  • Tutorials
  • Theory
  • Release History
  • Appendix 1: SZMAP Grids
  • Appendix 2: SZMAP Atom Properties
  • Citation
• SZYBKI 2.8.0.1
  • Overview
  • Applications
  • Utility Programs
  • SZYBKI
  • FREEFORM
  • Theory
  • Utilities
  • Release History
  • Citation
• VIDA 5.0.7.1
  • Introduction
  • Installation and Platform Notes
  • File I/O
  • 3D Display
  • 2D Display
  • Spreadsheet
  • List Management
  • Processes
  • Molecule Manipulation
  • Custom Views
  • Selection Language
  • Scripting
  • Extensions
  • Preferences
  • Menus
  • Examples
  • VIDA Python API
  • Release History
  • Citation
• OpenEye Glossary of Terms
• Bibliography