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Searching at the Speed of Byte: Accelerating Similarity and Substructure Searches
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OpenEye Releases Additional Giga-scale Virtual Screening COVID-19 Data for Public Use
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OpenEye deploys the Orion molecular design platform to find COVID-19 therapeutics; makes results freely available
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Relative Binding Free Energy with Non-Equilibrium Switching in Orion
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Easier is Better
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Using Apache Maven with OpenEye
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Grapheme: Advancing Protein-Ligand Visualization
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Our documentation has moved
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Recommendation System for Compound Selection
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Upcoming Webinars
Webinar: Ionization State, Solvation Model, and More - What’s New in 2022.1 Applications/Toolkits Release
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Event: Mechanism of Passive Membrane Permeability from Weighted Ensemble Simulations in the Cloud | June 14, 2022
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Event: Going Large Scale in 3D Ligand-and Structure-Based Screening | May 8, 2022
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JCUP XI - Tokyo | Sept 15-16, 2022 (Japanese)
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JCUP XI - Tokyo | Sept. 15-16, 2022
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CUP XXI - Santa Fe | March 8-10, 2022
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Envision Series 2021 — Virtual Screening, Orion® as a Managed Service, Lead Optimization, and Antibody Engineering
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Extremely Fast and Scalable Free Energy Calculations
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Learn how OpenEye’s AWS-powered Gigadock™ functionality is helping develop drugs faster
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Webinar: 20/15 Visioneers featuring Orion™ - March 25, 2021
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Spring miniCUP 2021 Virtual Events
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miniCUP - Europe/Middle East/Africa | Oct. 21, 2020
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miniCUP - Cambridge | Nov. 21, 2019
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miniCUPs 2019 Agenda
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JCUP X - Tokyo | May 23-24, 2019 (English)
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CUP XIX - Santa Fe | March 5-7, 2019
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miniCUP - Blue Bell, PA | Nov. 6, 2018
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miniCUP - London | Oct. 18, 2018
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miniCUP - San Francisco | Oct. 4, 2018
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miniCUPs 2018
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JCUP IX (Japanese) - Tokyo | May 24-25, 2018
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JCUP IX - Tokyo | May 24-25, 2018
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CUP XVIII - Santa Fe | March 6-8, 2018
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miniCUP - Boston | Nov. 9, 2017
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miniCUP - San Diego | Nov. 7, 2017
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miniCUP - London | Oct. 11, 2017
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JCUP VIII - Tokyo | May 25, 2017
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JCUP VIII (Japanese)
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CUP XVII - Santa Fe | Mar. 6 2017
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2016-10 | miniCUP | London, UK
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2016-10 | miniCUP | Basel, CH
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2016-10 | miniCUP | San Francisco, CA
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2016-10 | miniCUP | San Diego, CA
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2016-09 | miniCUP | Blue Bell, PA
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2016-09 | miniCUP | Boston, MA
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2016-06 | EuroCUP IX | Nice, FR
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2016-05 | JCUP VII | Tokyo, JP
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2016-03 | CUP XVI | Santa Fe, NM
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2015-10 | miniCUP | Boston, MA
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2015-09 | miniCUP | Princeton, NJ
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2015-09 | miniCUP | San Francisco, CA
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2015-09 | miniCUP | San Diego, CA
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2015-06 | JCUP VI | Tokyo, JP
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2015-05 | EuroCUP VIII | Darmstadt, DE
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2015-03 | CUP XV Event | Santa Fe, NM
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2014-06 | JCUP V | Tokyo, JP
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2014-05 | EuroCUP VII | Méry-sur-Olise, FR
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2014-03 | CUP XIV | Santa Fe, NM
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2013-06 | JCUP IV | Tokyo, JP
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2013-05 | EuroCUP VI | Santpoort, NL
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2012-06 | JCUP III | Tokyo, JP
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2012-03 | CUP XIII | Sante Fe, NM
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2011-09 | EuroCUP V | Dublin, IE
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2011-05 | JCUP II | Tokyo, JP
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2011-03 | CUP XII | Santa Fe, NM
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2010-04 | EuroCUP IV | Bergisch-Gladback, DE
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2010-03 | CUP XI | Santa Fe, NM
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2009-04 | EuroCUP III | Toledo, ES
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2009-03 | CUP X | Santa Fe, NM
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2008-04 | EuroCUP II | Strasbourg, FR
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2008-03 | CUP IX | Santa Fe, NM
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2007-06 | EuroCUP I | Sheffield, UK
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News
Marissa Corley Awarded Albuquerque Business First 2022 40 Under 40 Award!
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Outstanding Junior Faculty ACS COMP Award Winners For Spring 2022 National Meeting
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OpenEye and Gaussian Collaboration Expands Quantum Chemistry Calculations
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OpenEye Scientific and Specifica Partner to Launch Orion® Antibody Discovery Suite incorporating AbXtract™
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OpenEye Scientific Introduces Its Scientific Advisory Board
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Black Diamond Therapeutics and OpenEye Scientific Announce Collaboration
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OpenEye Scientific Partners with Enamine to Accelerate Early Drug Discovery
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OpenEye Scientific Announces Appointment of Dr. Giovanna Scapin to Board of Directors
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OpenEye Scientific Achieves AWS High Performance Computing Competency
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OpenEye Scientific Incorporates Mcule Compound Library in Orion™ Platform
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Sygnature Discovery Adopts OpenEye Scientific’s Orion™ Platform to Strengthen Molecular Design Services
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Applications and Toolkits Release 2020.2
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Easily organize and share data in Orion™
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Gigadock™ Functionality in Orion™ Molecular Design Platform Rapidly Identifies Novel Chemical Entities for GPCR Targets
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Orion v2020.2 Update
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Molecular Design Platform Accelerating Research For Huntington’s Disease
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OpenEye Applications v2020.0 and OpenEye Toolkits v2020.0 Released
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Optibrium Adopts Cheminformatics Toolkits From OpenEye Scientific
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Redesign Science and OpenEye Scientific announce strategic partnership
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Anthony Nicholls to speak at BAGIM on AI - Feb 12, 2020
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OpenEye Applications v2019.November Released
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OpenEye Toolkits v2019.Oct Released
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2nd RSC-BMCS/RSC-CICAG Artificial Intelligence in Chemistry | Cambridge, UK
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OpenEye Congratulates Outstanding Junior Faculty Award Winners at the Fall 2019 ACS | San Diego
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D3R 2019 Workshop | San Diego, CA
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OpenEye Applications v2019.May Released
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Eighth Joint Sheffield Conference on Chemoinformatics
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OpenEye Toolkits v2019.Apr Released
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MACC-NYAGIM Symposium 2019
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BioIT World Expo 2019
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Outstanding Junior Faculty ACS Spring 2019 Award Winners | Orlando
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Drug Discovery Chemistry 2019
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OpenEye Applications v2018.Nov Released
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Cyrus Biotechnology integrates tools from OpenEye
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OpenEye Toolkits v2018.Oct Released
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22nd EuroQSAR | Greece
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OMEGA v3.0.1 Released
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256th ACS National Meeting | Boston
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OpenEye Toolkits v2018.Feb released
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OMEGA v3.0.0 released
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VIDA v4.4.0 released
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11th ICCS - Noordwijkerhout, The Netherlands
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BioIT World Expo 2018
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255th ACS National Meeting | New Orleans
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Drug Discovery Chemistry 2018
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OpenEye Toolkits v2017.Oct released
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AWS re:Invent 2017
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PSDI 2017 Cambridge, UK
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13th German Conference on Cheminformatics 2017
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Vienna Summer School of Drug Design 2017
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OpenEye Announces Pfizer to Adopt Orion Cloud Platform for Computational Chemistry
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255th ACS Outstanding Junior Faculty Award Winners | New Orleans
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OpenEye Congratulates Outstanding Junior Faculty Award Winners at the 254th ACS | Washington, DC
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ROCS v3.2.2 released
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254th ACS National Meeting
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OpenEye Toolkits v2017.Jun released
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Drug Discovery Summit 2017
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BioIT World Expo 2017
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AFITT v2.4.1 released
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OpenEye Toolkits v2017.Feb Released
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Drug Discovery Chemistry
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253rd ACS National Meeting
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Drug Discovery, London UK
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Penny J. Gilmer Grant for Women Graduate Students and Post-docs
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2016-11 | AWS re:Invent | Las Vegas, NV
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2016-11 | PSDI | Malmö, SE
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2016-10 | OpenEye Toolkits v2016.Oct Released
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2016-10 | QUACPAC v1.7.0 Released
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2016-08 | 252nd ACS National Meeting | Philadelphia, PA
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2016-07 | 7th Joint Sheffield Conference on Cheminformatics | Sheffield, UK
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2016-06 | SZYBKI v1.9.0 Released
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2016-06 | OpenEye Toolkits v2016.Jun released
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2016-04 | Bio-IT World | Boston, MA
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2016-03 | UK-QSAR 2016 | Stevenage, UK
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2016-03 | 251st ACS National Meeting | San Diego, CA
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2016-02 | Advances and Progress in Drug Design | London, UK
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2016-02 | OpenEye Toolkits v2016.Feb Released
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2015-12 | Pacifichem | Honolulu, HI
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2015-11 | 4th Autumn School of Cheminformatics | Tokyo, JP
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2015-11 | PSDI | Munich, DE
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2015-10 | OpenEye Toolkits v2015.Oct released
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2015-09 | Vienna Summer School | Vienna, AT
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2015-09 | SBDD 2015 | Lausanne, CH
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2015-09 | ROCS v3.2.1 released
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2015-08 | 250th ACS National Meeting | Boston, MA
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2015-08 | Computational Chemical Biology Conference | Cairns, AU
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2015-08 | Outstanding Junior Faculty Award Winners ACS | Boston, MA
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2015-08 | Drug Discovery Re-invented Conference | Ascot, UK
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2015-08 | BROOD v3.0 released
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2015-07 | Gordon Research Conference | Mount Snow, VT
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2015-07 | SZMAP v1.2.1 released
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2015-06 | OpenEye Toolkits v2015.June released
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News
2015-06 | Property Based Drug Design | Boston, MA
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2015-04 | Bio-IT World | Boston, MA
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2015-04 | Drug Discovery Chemistry | San Diego, CA
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2015-03 | OpenEye Congratulates Outstanding Junior Faculty Award Winners ACS | Denver, CO
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2015-03 | 249th ACS National Meeting | Denver, CO
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2015-02 | OpenEye ROCS featured in "The Scientist"
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2015-02 | OpenEye Toolkits v2015.Feb released
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2015-05 | Molecular Medicine Tri-Conference | San Francisco, CA
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News
2010-06 | JCUP I | Tokyo, JP
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Ant's Rants
Frank Brown - In Memoriam
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Ant's Rants
Dave Weininger's passing
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Ant's Rants
CD and MD - Molecular Dynamics
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Ant's Rants
A Different Conference
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Ant's Rants
On the Passing of Andrew Grant
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Ant's Rants
Curing Pharma: (1) Avoiding Hype-based Science
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Ant's Rants
What Is Really Killing Pharma
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Ant's Rants
The Bayh-Dole Act
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Ant's Rants
The Rant Goes On…
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Ant's Rants
Ant's Rant - The First of Many
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On-Demand Webinars
Webinar: Current Developments in Non-Equilibrium Switching: The Mapper Feature
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On-Demand Webinars
Webinar: How AbXtract™ and Deeper Sequencing can guide your Antibody Lead Selection and Prioritization
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On-Demand Webinars
Webinar: Passive Permeability of Drug-like Molecules from Weighted Ensemble Simulations in the Cloud
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On-Demand Webinars
Webinar: Running Your Gaussian Quantum Calculations on the Cloud
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On-Demand Webinars
Webinar: Learn About New Permeability Estimations and Gaussian Calculations Module in latest Orion Release
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On-Demand Webinars
Webinar - Orion® Formulations
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On-Demand Webinars
Webinar - Gigadock™ Warp: An Intelligent and Cost Effective Docking Method for Billions of Molecules
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Webinar: Applications and Toolkits 2021.2 Update
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On-Demand Webinars
Webinar: "New Science and Features in the Small Molecule Discovery Suite”
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Webinar: Switch to Non-Equilibrium Switching (NES) for your Relative Binding Free Energies Calculations
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Webinar: Orion® Overview
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On-Demand Webinars
Webinar: Orion 2021.1 Update
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On-Demand Webinars
Webinar: Update on multi-component CSP (Crystal Structure Prediction) at OpenEye
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On-Demand Webinars
Webinar: Applications and Toolkits 2021.1 Update
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On-Demand Webinars
Webinar: Hit Discovery for GPCRs: HTS or Virtual Screens?
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On-Demand Webinars
Webinar: A Better and Faster Estimate of Ligand Strain Using FreeForm
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On-Demand Webinars
Webinar: Applications and Toolkits 2020.2 Update
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On-Demand Webinars
Webinar: Visualize Protein-Ligand Interactions in Latest Orion Update
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On-Demand Webinars
Webinar: Orion 2020.2 Update
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On-Demand Webinars
Advances in GPU Acceleration for Molecular Design Webinar
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On-Demand Webinars
Webinar: Orion 2020.1 Update
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On-Demand Webinars
Permeability at Scale: The Weighted Ensemble Method in Orion Webinar
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On-Demand Webinars
Using CSP to Help Solve Powder Diffraction Structures Webinar
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On-Demand Webinars
Webinar: The Three "I's" of the Cloud: Integration, Innovation and Inclusion in Orion
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On-Demand Webinars
Spruce – High-Throughput Curation and Preparation of Crystal Structures for Structure-Based Design Webinar
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On-Demand Webinars
GigaDocking™ - Structure Based Virtual Screening of Over 1 Billion Molecules Webinar
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On-Demand Webinars
REAL-ly large-scale Virtual Screening - Traversing Enormous Regions of Chemical Space with the GPU and CPU Webinar
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On-Demand Webinars
Great Potential Tapped. Traversing Unexplored Regions of Chemical Space with the GPU Webinar
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On-Demand Webinars
Escaping Atom Types: SMIRNOFF and the Open Force Field Initiative Webinar
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On-Demand Webinars
Conformational Sampling of Macrocycles in Both the Solid- and Solution-States Webinar
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On-Demand Webinars
Webinar - Modeling Water: Real or an illusion?
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On-Demand Webinars
Orion: A workflow-based collaborative environment for MD
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Validating Water Placement: Experimental Methods Webinar
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On-Demand Webinars
Conformational Sampling of Macrocycles: The State of the Art Webinar
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On-Demand Webinars
Conformational Sampling Of Macrocycles: Recent Progress Webinar
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On-Demand Webinars
OpenEye Toolkits and Python: Now and in the Future Webinar
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BROOD and Gameplan Webinar
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On-Demand Webinars
3D searching at 2D speed: Ligand-based lead discovery on the GPU Webinar
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On-Demand Webinars
Rethinking Ligand Strain Webinar
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On-Demand Webinars
A Delicate Balancing Act: Applying Property Filtering to Fragment Replacement in BROOD Webinar
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On-Demand Webinars
FreeForm: A Better Estimate of Ligand Strain
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On-Demand Webinars
An Introduction to Toolkits Webinar
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On-Demand Webinars
Protein Active Site Comparison with SiteHopper: Phylogeny to Polypharmacology Webinar
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On-Demand Webinars
An Introduction to Virtual Screening Webinar
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On-Demand Webinars
subROCS: A Gold Standard in Molecular Alignment Webinar
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OEDocking 3.1: Pose Prediction in One Awesome Package Webinar
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On-Demand Webinars
Tackling Ligand Strain and Ligand Flexibility with FreeForm Webinar
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On-Demand Webinars
Speeding up SZMAP: Updates, MPI and GAMEPLAN Webinar
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On-Demand Webinars
Recent Developments in Shape Matching and Molecular Alignment Webinar
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On-Demand Webinars
SZMAP: Using a semi-continuum solvent approach to guide structure-based drug design Webinar
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On-Demand Webinars
OEDocking: Is it Possible to Know When it Works? Webinar
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On-Demand Webinars
Shape-based Methods in Virtual Screening and Lead Hopping Webinar
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Publications
A Comparison of Ligand Based Virtual Screening Methods and Application to Corticotropin Releasing Factor 1 Receptor
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Publications
A simple formula for dielectric polarisation energies: The Sheffield Solvation Model
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Publications
A Smooth Permittivity Function for Poisson-Boltzmann Solvation Methods
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Publications
A Unified, Probabilistic Framework for Structure- and Ligand-Based Virtual Screening
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Publications
A Unified, Probabilistic Framework for Structure- and Ligand-Based Virtual Screening
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Presentations
An algorthm for pretty fast searching of enormous virtual libraries
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Publications
Analysis of SM8 and Zap TK calculations and their geometric sensitivity
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Publications
Application of Belief Theory to Similarity Data Fusion for Use in Analog Searching and Lead Hopping
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Publications
Application of the Gaussian dielectric boundary in Zap to the prediction of protein pKa values
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Publications
Automated ligand placement and refinement with a combined force field and shape potential
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Presentations
Blind challenge predictions of small molecule crystal structures
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Presentations
Casting a long shadow; Models & Models of Drug Discovery.
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Publications
Comparison of Shape-Matching and Docking as Virtual Screening Tools
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Publications
Comparison of Topological, Shape, and Docking Methods in Virtual Screening
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Publications
Comparison of Topological, Shape, and Docking Methods in Virtual Screening
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Publications
Conformational Analysis of Drug-Like Molecules Bound to Proteins: An Extensive Study of Ligand Reorganization upon Binding
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Publications
Conformer Generation with OMEGA: Algorithm and Validation Using High Quality Structures from the Protein Databank and Cambridge Structural Database
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Publications
Conformer Generation with OMEGA: Learning from the Data Set and the Analysis of Failures
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Presentations
Core Machine Learning Concepts and Old Problems in Molecular Modeling
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Presentations
Crystal Math and Polymorph Prediction
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Publications
Decisions with Confidence: Application to the Conformation Sampling of Molecules in the Solid State
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Publications
Decisions with Confidence: Application to the Conformation Sampling of Molecules in the Solid State
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Publications
Discovery of Novel PPAR Ligands by a Virtual Screening Approach Based on Pharmacophore Modeling, 3D Shape, and Electrostatic Similarity Screening
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Presentations
Enamine REAL Space vs the Power of Orion... Filtered Enumeration of Enamine REAL Space structures
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Presentations
Exploring conformational space of macrocycles: From the solid state to solution
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Publications
Foreign Language Translation of Chemical Nomenclature by Computer
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Publications
FRED and HYBRID Docking Performance on Standardized Datasets
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Publications
FRED Pose Prediction and Virtual Screening Accuracy
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Publications
Gaussian docking functions
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Presentations
Getting proteins ready for anything... even MD
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Presentations
Giga Docking and Other Pursuits
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Presentations
GPU Omega and Friends
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Publications
High-Throughput Calculation of Protein-Ligand Binding Affinities: Modification and Adaptation of the MM-PBSA Protocol to Enterprise Grid Computing
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Publications
How to do an evaluation: pitfalls and traps
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Publications
HPPD: Ligand- and Target-Based Virtual Screening on a Herbicide Target
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Publications
Identification of a chemical probe for NAADP by virtual screening
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Publications
Implementation and testing of stable, fast implicit solvation in molecular dynamics using the smooth-permittivity finite difference Poisson-Boltzmann method
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Presentations
Importance Sampling: from free energy calculations to machine learning
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Publications
Improved ligand geometries in crystallographic refinement using AFITT in PHENIX
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Publications
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
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Presentations
Leveraging Physiologically-Based PK Modelling and Machine Learning to Optimise for Dose
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Publications
Ligand-based Design Workflow
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Publications
Ligand-based Design Workflow
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Presentations
LigandNet: A Suite of Ligand Based Predictive Models for Activity and Property Prediction
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Publications
Lingos, Finite State Machines, and Fast Similarity Searching
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Presentations
Making virtual REAL: an Approach to Billions of Make-on-demand Molecules
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Presentations
MD in Orion: A Parallel Universe
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Publications
MORPH: A New Tool for Ligand Design
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Publications
New Benchmark for Chemical Nomenclature Software
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Presentations
OMEGA and NMR Modeling
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Presentations
OpenEye Over the Years
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Presentations
OpenEye Products: Toolkits, Applications, and Beyond...
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Presentations
OpenMM, OpenFF, SMIRNOFF, ... and me
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Presentations
Orion Programming
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Presentations
Orion: What you will see
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Presentations
Orionic Science
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Presentations
Orionic Science: CryoEM - Leveraging Orion's Compute Capabilities
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Presentations
Permeability at Scale: WESTPA in Orion
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Publications
Predicting Small-Molecule Solvation Free Energies: An Informal Blind Test for Computational Chemistry
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Publications
Protein Kinases: Docking and Homology Modeling Reliability
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Presentations
Quantitative Machine Learning for Protein-Ligand Interactions
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Publications
SAMPL2 and continuum modeling
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Publications
SAMPL2 challenge: prediction of solvation energies and tautomer ratios
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Publications
Scoring ligand similarity in structure-based virtual screening
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Presentations
Searching At the Speed of Byte: Accelerating Similarity and Substructure Searches
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Presentations
Servers and Services
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Presentations
So you think you can dance? Things I wish I knew about academic drug discovery
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Solubility Roundtable (Audio Only)
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The OpenEye-GSK crystal properties mission
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The SAMPL2 blind prediction challenge: introduction and overview
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The Use of Three-Dimensional Shape and Electrostatic Similarity Searching in the Identification of a Melanin-Concentrating Hormone Receptor 1 Antagonist
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Transformer-based Reaction Prediction and Synthesis Planning
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Using CSP to help solve Powder Diffraction Structures
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Using Machine Learning to Predict Reaction Conditions
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Validation of Poisson-Boltzmann Electrostatic Potential Fields in 3D QSAR: A CoMFA Study on Multiple Datasets
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Why Scale is as big a part of the future of modeling as AI, MD or Cryo EM
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Your Data is Served: Facilities for Fast Shape, Substructure and Protein Retrieval
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ZINC - A Free Database of Commercially Available Compounds for Virtual Screening
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