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OpenEye Solutions
Science | Speed | Scale
Learn More
Product
Orion® Molecular Design Platform
Small Molecule Discovery Suite
Antibody Discovery Suite
Formulations Suite
Gaussian Module
Applications
Cheminformatics & Modeling Toolkits
Visualization & Data Management
Curated Databases
Topic
Virtual Screening
Lead Discovery
Lead Optimization
Drug Formulation
Antibody Discovery
Structural Biology
Medicinal Chemistry
Interest
Ligand-Based Design
Structure-Based Design
Properties Calculations
Antibody Engineering
Biomolecular Modeling
Protein & Data Preparation
Crystal Structure Prediction
Quantum Chemistry
Machine Learning
Artificial Intelligence
Industry Sector
Biotech & Pharmaceuticals
Academic Institutions
Agrochemicals
Flavors & Fragrances
Services
OpenEye Services
Find out more about our services
Services
Drug Discovery Consulting
Crystal Structure Prediction for Drug Formulation
Custom Scientific Method Development
Partnerships and Engagements
Resources
OpenEye Resources
Find out more about our resources
Resources
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News
Documentation
Presentations
Webinars
Publications
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Relative Binding Free Energy with Non-Equilibrium Switching in Orion
By Gaetano Calabro PhD, OpenEye & Christopher Bayly, PhD OpenEye A variety of free energy simulation methods, such as FEP, TI, and λ dynamics, make use of atomistic MD or …
Accelerating Similarity and Substructure Searches
The number of drug-like molecules that could exist is staggering. Estimates range as high as 1060, more than the number of atoms in the Universe. Commercially available …
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