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Searching at the Speed of Byte: Accelerating Similarity and Substructure Searches

OpenEye Releases Additional Giga-scale Virtual Screening COVID-19 Data for Public Use

OpenEye deploys the Orion molecular design platform to find COVID-19 therapeutics; makes results freely available

Relative Binding Free Energy with Non-Equilibrium Switching in Orion

Easier is Better

Using Apache Maven with OpenEye

Grapheme: Advancing Protein-Ligand Visualization

Our documentation has moved

Recommendation System for Compound Selection

Cloud Computing

Upcoming Webinars

Webinar: Maximizing the Panel of Diverse Leads from a Wide Array of Antibodies Recognizing the Same Epitope with AbXtract™

Event: OpenEye Abstract Presentations & Outstanding Junior Faculty Awards at ACS Fall Conference | August 21-25, 2022

Event: Computational Biotech: From Ideation to Reality | August 23, 2022

Event: Caffeine & Molecules Speakers and Agenda | August 30, 2022

Event: OpenEye is an Emerald Sponsor at American Crystallographic Association (ACA) | July 30, 2022

Event: Mechanism of Passive Membrane Permeability from Weighted Ensemble Simulations in the Cloud | June 14, 2022

Event: Going Large Scale in 3D Ligand-and Structure-Based Screening | May 8, 2022

JCUP XI - Tokyo | Sept 15-16, 2022 (Japanese)

JCUP XI - Tokyo | Sept. 15-16, 2022

CUP XXI - Santa Fe | March 8-10, 2022

Envision Series 2021 — Virtual Screening, Orion® as a Managed Service, Lead Optimization, and Antibody Engineering

Extremely Fast and Scalable Free Energy Calculations

Learn how OpenEye’s AWS-powered Gigadock™ functionality is helping develop drugs faster

Webinar: 20/15 Visioneers featuring Orion™ - March 25, 2021

Spring miniCUP 2021 Virtual Events

miniCUP - Europe/Middle East/Africa | Oct. 21, 2020

miniCUP - Japan/Asia | Oct. 23, 2020

miniCUP - The Americas | Oct. 20, 2020

OpenEye miniCUP 2020

CUP XX - Santa Fe | March 10-12, 2020

OpenEye miniCUP Events

miniCUP - Cambridge | Nov. 21, 2019

miniCUP - Princeton | Nov. 19, 2019

miniCUP - London | Oct. 16, 2019

miniCUPs 2019 Agenda

JCUP X - Tokyo | May 23-24, 2019 (English)

JCUP X - Tokyo | May 23-24, 2019

CUP XIX - Santa Fe | March 5-7, 2019

miniCUP - Boston | Nov. 8, 2018

miniCUP - Blue Bell, PA | Nov. 6, 2018

miniCUP - London | Oct. 18, 2018

miniCUP - San Francisco | Oct. 4, 2018

miniCUP - San Diego | Oct. 2, 2018

JCUP IX (Japanese) - Tokyo | May 24-25, 2018

JCUP IX - Tokyo | May 24-25, 2018

CUP XVIII - Santa Fe | March 6-8, 2018

miniCUP - Boston | Nov. 9, 2017

miniCUP - San Diego | Nov. 7, 2017

miniCUP - London | Oct. 11, 2017

JCUP VIII - Tokyo | May 25, 2017

JCUP VIII (Japanese)

CUP XVII - Santa Fe | Mar. 6 2017

2016-10 | miniCUP | London, UK

2016-10 | miniCUP | Basel, CH

2016-10 | miniCUP | San Francisco, CA

2016-10 | miniCUP | San Diego, CA

2016-09 | miniCUP | Blue Bell, PA

2016-09 | miniCUP | Boston, MA

2016-06 | EuroCUP IX | Nice, FR

2016-05 | JCUP VII | Tokyo, JP

2016-03 | CUP XVI | Santa Fe, NM

2015-10 | miniCUP | Boston, MA

2015-09 | miniCUP | Princeton, NJ

2015-09 | miniCUP | San Francisco, CA

2015-09 | miniCUP | San Diego, CA

2015-06 | JCUP VI | Tokyo, JP

2015-05 | EuroCUP VIII | Darmstadt, DE

2015-03 | CUP XV Event | Santa Fe, NM

2014-06 | JCUP V | Tokyo, JP

2014-05 | EuroCUP VII | Méry-sur-Olise, FR

2014-03 | CUP XIV | Santa Fe, NM

2013-06 | JCUP IV | Tokyo, JP

2013-05 | EuroCUP VI | Santpoort, NL

2012-06 | JCUP III | Tokyo, JP

2012-03 | CUP XIII | Sante Fe, NM

2011-09 | EuroCUP V | Dublin, IE

2011-05 | JCUP II | Tokyo, JP

2011-03 | CUP XII | Santa Fe, NM

2010-04 | EuroCUP IV | Bergisch-Gladback, DE

2010-03 | CUP XI | Santa Fe, NM

2009-04 | EuroCUP III | Toledo, ES

2009-03 | CUP X | Santa Fe, NM

2008-04 | EuroCUP II | Strasbourg, FR

2008-03 | CUP IX | Santa Fe, NM

2007-06 | EuroCUP I | Sheffield, UK

Outstanding Junior Faculty ACS COMP 2022 Award Winners

Cadence Expands into Molecular Simulation with Acquisition of OpenEye Scientific, a Pioneering Leader in Computational Molecular Design

David LeBard Leads Desert Montessori School Students on Science Day

Marissa Corley Awarded Albuquerque Business First 2022 40 Under 40 Award!

OpenEye and Gaussian Collaboration Expands Quantum Chemistry Calculations

OpenEye Scientific and Specifica Partner to Launch Orion® Antibody Discovery Suite incorporating AbXtract™

OpenEye Scientific Introduces Its Scientific Advisory Board

Black Diamond Therapeutics and OpenEye Scientific Announce Collaboration

OpenEye Scientific Partners with Enamine to Accelerate Early Drug Discovery

OpenEye Scientific Announces Appointment of Dr. Giovanna Scapin to Board of Directors

OpenEye Scientific Achieves AWS High Performance Computing Competency

OpenEye Scientific Incorporates Mcule Compound Library in Orion™ Platform

Sygnature Discovery Adopts OpenEye Scientific’s Orion™ Platform to Strengthen Molecular Design Services

Applications and Toolkits Release 2020.2

Easily organize and share data in Orion™

Gigadock™ Functionality in Orion™ Molecular Design Platform Rapidly Identifies Novel Chemical Entities for GPCR Targets

Orion v2020.2 Update

Molecular Design Platform Accelerating Research For Huntington’s Disease

OpenEye Applications v2020.0 and OpenEye Toolkits v2020.0 Released

Optibrium Adopts Cheminformatics Toolkits From OpenEye Scientific

Redesign Science and OpenEye Scientific announce strategic partnership

Anthony Nicholls to speak at BAGIM on AI - Feb 12, 2020

OpenEye Applications v2019.November Released

OpenEye Toolkits v2019.Oct Released

2nd RSC-BMCS/RSC-CICAG Artificial Intelligence in Chemistry | Cambridge, UK

OpenEye Congratulates Outstanding Junior Faculty Award Winners at the Fall 2019 ACS | San Diego

D3R 2019 Workshop | San Diego, CA

OpenEye Applications v2019.May Released

Eighth Joint Sheffield Conference on Chemoinformatics

OpenEye Toolkits v2019.Apr Released

MACC-NYAGIM Symposium 2019

BioIT World Expo 2019

Outstanding Junior Faculty ACS Spring 2019 Award Winners | Orlando

Drug Discovery Chemistry 2019

OpenEye Applications v2018.Nov Released

Cyrus Biotechnology integrates tools from OpenEye

OpenEye Toolkits v2018.Oct Released

22nd EuroQSAR | Greece

OMEGA v3.0.1 Released

256th ACS National Meeting | Boston

OpenEye Toolkits v2018.Feb released

OMEGA v3.0.0 released

VIDA v4.4.0 released

11th ICCS - Noordwijkerhout, The Netherlands

BioIT World Expo 2018

255th ACS National Meeting | New Orleans

Drug Discovery Chemistry 2018

OpenEye Toolkits v2017.Oct released

AWS re:Invent 2017

PSDI 2017 Cambridge, UK

13th German Conference on Cheminformatics 2017

Vienna Summer School of Drug Design 2017

OpenEye Announces Pfizer to Adopt Orion Cloud Platform for Computational Chemistry

255th ACS Outstanding Junior Faculty Award Winners | New Orleans

OpenEye Congratulates Outstanding Junior Faculty Award Winners at the 254th ACS | Washington, DC

ROCS v3.2.2 released

254th ACS National Meeting

OpenEye Toolkits v2017.Jun released

Drug Discovery Summit 2017

BioIT World Expo 2017

AFITT v2.4.1 released

OpenEye Toolkits v2017.Feb Released

Drug Discovery Chemistry

253rd ACS National Meeting

Drug Discovery, London UK

Penny J. Gilmer Grant for Women Graduate Students and Post-docs

2016-11 | AWS re:Invent | Las Vegas, NV

2016-11 | PSDI | Malmö, SE

2016-10 | OpenEye Toolkits v2016.Oct Released

2016-10 | QUACPAC v1.7.0 Released

2016-08 | 252nd ACS National Meeting | Philadelphia, PA

2016-07 | 7th Joint Sheffield Conference on Cheminformatics | Sheffield, UK

2016-06 | SZYBKI v1.9.0 Released

2016-06 | OpenEye Toolkits v2016.Jun released

2016-04 | Bio-IT World | Boston, MA

2016-03 | UK-QSAR 2016 | Stevenage, UK

2016-03 | 251st ACS National Meeting | San Diego, CA

2016-02 | Advances and Progress in Drug Design | London, UK

2016-02 | OpenEye Toolkits v2016.Feb Released

2015-12 | Pacifichem | Honolulu, HI

2015-11 | 4th Autumn School of Cheminformatics | Tokyo, JP

2015-11 | PSDI | Munich, DE

2015-10 | OpenEye Toolkits v2015.Oct released

2015-09 | Vienna Summer School | Vienna, AT

2015-09 | SBDD 2015 | Lausanne, CH

2015-09 | ROCS v3.2.1 released

2015-08 | 250th ACS National Meeting | Boston, MA

2015-08 | Computational Chemical Biology Conference | Cairns, AU

2015-08 | Outstanding Junior Faculty Award Winners ACS | Boston, MA

2015-08 | Drug Discovery Re-invented Conference | Ascot, UK

2015-08 | BROOD v3.0 released

2015-07 | Gordon Research Conference | Mount Snow, VT

2015-07 | SZMAP v1.2.1 released

2015-06 | OpenEye Toolkits v2015.June released

2015-06 | Property Based Drug Design | Boston, MA

2015-04 | Bio-IT World | Boston, MA

2015-04 | Drug Discovery Chemistry | San Diego, CA

2015-03 | OpenEye Congratulates Outstanding Junior Faculty Award Winners ACS | Denver, CO

2015-03 | 249th ACS National Meeting | Denver, CO

2015-02 | OpenEye ROCS featured in "The Scientist"

2015-02 | OpenEye Toolkits v2015.Feb released

2015-05 | Molecular Medicine Tri-Conference | San Francisco, CA

2010-06 | JCUP I | Tokyo, JP

Frank Brown - In Memoriam

Dave Weininger's passing

CD and MD - Molecular Dynamics

A Different Conference

On the Passing of Andrew Grant

Curing Pharma: (1) Avoiding Hype-based Science

What Is Really Killing Pharma

The Bayh-Dole Act

The Rant Goes On…

Ant's Rant - The First of Many

On-Demand Webinars

Webinar: New Science and Features – 2022.2 Orion Suites and Modules

On-Demand Webinars

Webinar: Ionization State, Solvation Model, and More - What’s New in 2022.1 Applications/Toolkits Release

On-Demand Webinars

Webinar: Current Developments in Non-Equilibrium Switching: The Mapper Feature

On-Demand Webinars

Webinar: How AbXtract™ and Deeper Sequencing can guide your Antibody Lead Selection and Prioritization

On-Demand Webinars

Webinar: Passive Permeability of Drug-like Molecules from Weighted Ensemble Simulations in the Cloud

On-Demand Webinars

Webinar: Running Your Gaussian Quantum Calculations on the Cloud

On-Demand Webinars

Webinar: Learn About New Permeability Estimations and Gaussian Calculations Module in latest Orion Release

On-Demand Webinars

Webinar - Orion® Formulations

On-Demand Webinars

Webinar - Gigadock™ Warp: An Intelligent and Cost Effective Docking Method for Billions of Molecules

On-Demand Webinars

Webinar: Applications and Toolkits 2021.2 Update

On-Demand Webinars

Webinar: "New Science and Features in the Small Molecule Discovery Suite”

On-Demand Webinars

Webinar: Switch to Non-Equilibrium Switching (NES) for your Relative Binding Free Energies Calculations

On-Demand Webinars

Webinar: Orion® Overview

On-Demand Webinars

Webinar: Orion 2021.1 Update

On-Demand Webinars

Webinar: Update on multi-component CSP (Crystal Structure Prediction) at OpenEye

On-Demand Webinars

Webinar: Applications and Toolkits 2021.1 Update

On-Demand Webinars

Webinar: Hit Discovery for GPCRs: HTS or Virtual Screens?

On-Demand Webinars

Webinar: A Better and Faster Estimate of Ligand Strain Using FreeForm

On-Demand Webinars

Webinar: Applications and Toolkits 2020.2 Update

On-Demand Webinars

Webinar: Visualize Protein-Ligand Interactions in Latest Orion Update

On-Demand Webinars

Webinar: Orion 2020.2 Update

On-Demand Webinars

Advances in GPU Acceleration for Molecular Design Webinar

On-Demand Webinars

Webinar: Orion 2020.1 Update

On-Demand Webinars

Permeability at Scale: The Weighted Ensemble Method in Orion Webinar

On-Demand Webinars

Using CSP to Help Solve Powder Diffraction Structures Webinar

On-Demand Webinars

Webinar: The Three "I's" of the Cloud: Integration, Innovation and Inclusion in Orion

On-Demand Webinars

Spruce – High-Throughput Curation and Preparation of Crystal Structures for Structure-Based Design Webinar

On-Demand Webinars

GigaDocking™ - Structure Based Virtual Screening of Over 1 Billion Molecules Webinar

On-Demand Webinars

REAL-ly large-scale Virtual Screening - Traversing Enormous Regions of Chemical Space with the GPU and CPU Webinar

On-Demand Webinars

Great Potential Tapped. Traversing Unexplored Regions of Chemical Space with the GPU Webinar

On-Demand Webinars

Escaping Atom Types: SMIRNOFF and the Open Force Field Initiative Webinar

On-Demand Webinars

Conformational Sampling of Macrocycles in Both the Solid- and Solution-States Webinar

On-Demand Webinars

Webinar - Modeling Water: Real or an illusion?

On-Demand Webinars

Orion: A workflow-based collaborative environment for MD

On-Demand Webinars

Validating Water Placement: Experimental Methods Webinar

On-Demand Webinars

Conformational Sampling of Macrocycles: The State of the Art Webinar

On-Demand Webinars

Conformational Sampling Of Macrocycles: Recent Progress Webinar

On-Demand Webinars

OpenEye Toolkits and Python: Now and in the Future Webinar

On-Demand Webinars

BROOD and Gameplan Webinar

On-Demand Webinars

3D searching at 2D speed: Ligand-based lead discovery on the GPU Webinar

On-Demand Webinars

Rethinking Ligand Strain Webinar

On-Demand Webinars

A Delicate Balancing Act: Applying Property Filtering to Fragment Replacement in BROOD Webinar

On-Demand Webinars

FreeForm: A Better Estimate of Ligand Strain

On-Demand Webinars

An Introduction to Toolkits Webinar

On-Demand Webinars

Protein Active Site Comparison with SiteHopper: Phylogeny to Polypharmacology Webinar

On-Demand Webinars

An Introduction to Virtual Screening Webinar

On-Demand Webinars

subROCS: A Gold Standard in Molecular Alignment Webinar

On-Demand Webinars

OEDocking 3.1: Pose Prediction in One Awesome Package Webinar

On-Demand Webinars

Tackling Ligand Strain and Ligand Flexibility with FreeForm Webinar

On-Demand Webinars

Speeding up SZMAP: Updates, MPI and GAMEPLAN Webinar

On-Demand Webinars

Recent Developments in Shape Matching and Molecular Alignment Webinar

On-Demand Webinars

SZMAP: Using a semi-continuum solvent approach to guide structure-based drug design Webinar

On-Demand Webinars

OEDocking: Is it Possible to Know When it Works? Webinar

On-Demand Webinars

Shape-based Methods in Virtual Screening and Lead Hopping Webinar

A Comparison of Ligand Based Virtual Screening Methods and Application to Corticotropin Releasing Factor 1 Receptor

A simple formula for dielectric polarisation energies: The Sheffield Solvation Model

A Smooth Permittivity Function for Poisson-Boltzmann Solvation Methods

A Unified, Probabilistic Framework for Structure- and Ligand-Based Virtual Screening

A Unified, Probabilistic Framework for Structure- and Ligand-Based Virtual Screening

An algorthm for pretty fast searching of enormous virtual libraries

Analysis of SM8 and Zap TK calculations and their geometric sensitivity

Application of Belief Theory to Similarity Data Fusion for Use in Analog Searching and Lead Hopping

Application of the Gaussian dielectric boundary in Zap to the prediction of protein pKa values

Automated ligand placement and refinement with a combined force field and shape potential

Blind challenge predictions of small molecule crystal structures

Casting a long shadow; Models & Models of Drug Discovery.

Comparison of Shape-Matching and Docking as Virtual Screening Tools

Comparison of Topological, Shape, and Docking Methods in Virtual Screening

Comparison of Topological, Shape, and Docking Methods in Virtual Screening

Conformational Analysis of Drug-Like Molecules Bound to Proteins: An Extensive Study of Ligand Reorganization upon Binding

Conformer Generation with OMEGA: Algorithm and Validation Using High Quality Structures from the Protein Databank and Cambridge Structural Database

Conformer Generation with OMEGA: Learning from the Data Set and the Analysis of Failures

Core Machine Learning Concepts and Old Problems in Molecular Modeling

Crystal Math and Polymorph Prediction

Decisions with Confidence: Application to the Conformation Sampling of Molecules in the Solid State

Decisions with Confidence: Application to the Conformation Sampling of Molecules in the Solid State

Discovery of Novel PPAR Ligands by a Virtual Screening Approach Based on Pharmacophore Modeling, 3D Shape, and Electrostatic Similarity Screening

Enamine REAL Space vs the Power of Orion... Filtered Enumeration of Enamine REAL Space structures

Exploring conformational space of macrocycles: From the solid state to solution

Foreign Language Translation of Chemical Nomenclature by Computer

FRED and HYBRID Docking Performance on Standardized Datasets

FRED Pose Prediction and Virtual Screening Accuracy

Gaussian docking functions

Getting proteins ready for anything... even MD

Giga Docking and Other Pursuits

GPU Omega and Friends

High-Throughput Calculation of Protein-Ligand Binding Affinities: Modification and Adaptation of the MM-PBSA Protocol to Enterprise Grid Computing

How to do an evaluation: pitfalls and traps

HPPD: Ligand- and Target-Based Virtual Screening on a Herbicide Target

Identification of a chemical probe for NAADP by virtual screening

Implementation and testing of stable, fast implicit solvation in molecular dynamics using the smooth-permittivity finite difference Poisson-Boltzmann method

Importance Sampling: from free energy calculations to machine learning

Improved ligand geometries in crystallographic refinement using AFITT in PHENIX

Integration of Ligand and Structure-Based Virtual Screening for the Identification of the First Dual Targeting Agent for Heat Shock Protein 90 (Hsp90) and Tubulin

Leveraging Physiologically-Based PK Modelling and Machine Learning to Optimise for Dose

Ligand-based Design Workflow

Ligand-based Design Workflow

LigandNet: A Suite of Ligand Based Predictive Models for Activity and Property Prediction

Lingos, Finite State Machines, and Fast Similarity Searching

Making virtual REAL: an Approach to Billions of Make-on-demand Molecules

MD in Orion: A Parallel Universe

MORPH: A New Tool for Ligand Design

New Benchmark for Chemical Nomenclature Software

OMEGA and NMR Modeling

OpenEye Over the Years

OpenEye Products: Toolkits, Applications, and Beyond...

OpenMM, OpenFF, SMIRNOFF, ... and me

Orion Programming

Orion: What you will see

Orionic Science

Orionic Science: CryoEM - Leveraging Orion's Compute Capabilities

Permeability at Scale: WESTPA in Orion

Predicting Small-Molecule Solvation Free Energies: An Informal Blind Test for Computational Chemistry

Protein Kinases: Docking and Homology Modeling Reliability

Quantitative Machine Learning for Protein-Ligand Interactions

SAMPL2 and continuum modeling

SAMPL2 challenge: prediction of solvation energies and tautomer ratios

Scoring ligand similarity in structure-based virtual screening

Searching At the Speed of Byte: Accelerating Similarity and Substructure Searches

Servers and Services

So you think you can dance? Things I wish I knew about academic drug discovery

Solubility Roundtable (Audio Only)

The OpenEye-GSK crystal properties mission

The SAMPL2 blind prediction challenge: introduction and overview

The Use of Three-Dimensional Shape and Electrostatic Similarity Searching in the Identification of a Melanin-Concentrating Hormone Receptor 1 Antagonist

Transformer-based Reaction Prediction and Synthesis Planning

Using CSP to help solve Powder Diffraction Structures

Using Machine Learning to Predict Reaction Conditions

Validation of Poisson-Boltzmann Electrostatic Potential Fields in 3D QSAR: A CoMFA Study on Multiple Datasets

Why Scale is as big a part of the future of modeling as AI, MD or Cryo EM

Your Data is Served: Facilities for Fast Shape, Substructure and Protein Retrieval

ZINC - A Free Database of Commercially Available Compounds for Virtual Screening

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