NIH is offering virtual workshop on Ultra Large Chemistry Databases Dec. 1-3, 2020
The workshop is in progress and is being recorded.
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*1-Dec 2020*
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10:45 AM
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Susan Gregurick
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NIH
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Welcome
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11:00 AM
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Yurii Moroz
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Chemspace (Kyiv, Ukraine)
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Making virtual REAL: an Approach to Access Billions of Make-on-Demand Compounds
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11:30 AM
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Daniel Kuhn
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Merck KGA
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Searching for novel chemical hit matter in large chemical spaces
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12:00 PM
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Uta Lessel
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Boehringer Ingelheim Pharma GmbH Co. KG
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Boehringer Ingelheim Comprehensive Library of Accessible Innovative Molecules (BICLAIM)
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12:30 PM
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Zhijie Liu
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Janssen R&D
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Build & Explore Virtual Libraries for Drug Discovery Projects
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1:00 PM
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Christos Nicolaou
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Eli Lilly and Company
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Idea2Data: Expediting Drug Discovery through Proximal Library Exploitation
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1:30 PM
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Jason Deng & John Shirley
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WuXi Apptec DEL
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Introduction to DEL informatics and Virtual Spaces at WuXi AppTec
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2:00 PM
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Jennifer Elward
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GSK
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Exploring GSK Space: Practical Application of Large Scale Virtual Screening
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2:30 PM
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Venkatesh Mysore
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AtomWise
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Screening Billions of Compounds on the AtomNet Model: Approaches and Future Directions
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*2-Dec 2020*
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11:00 AM
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Rick Stevens
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Argonne Natl Lab/ U Chicago
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A Large-scale (4.2 Billion Molecules, 60TB) Compound Feature db for Deep Learning in Virtual Drug Screening
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11:30 AM
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Vladimir Poroikov
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Institute of Biomedical Chemistry (Moscow, Russia)
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Revealing Antiviral Hits Among Billion Molecules with Ligand and Target-based Approaches
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12:00 PM
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Jean-Louis Reymond
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University of Bern
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The GDB Databases and Their Use for Drug Discovery
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12:30 PM
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Matthias Rarey
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University of Hamburg
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Combinatorial Approaches for Searching Synthetically Accessible Chemical Space
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1:00 PM
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John Irwin
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University of California San Francisco
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Virtual Screening of Ultra Large Chemistry Databases
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1:30 PM
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Gergely Zahoranszky-Kohalmi
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NCATS, NIH
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Integrated Computational Platform for Chemistry Automation
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2:00 PM
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Tudor Oprea
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University of New Mexico
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TBD
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2:30 PM
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Marc Nicklaus & Nadya Tarasova
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NCI,NIH
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SAVI: Billions of Easily Synthesizable Compounds Generated with Expert-System Rules
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3:00 PM
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Jim Brase
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Lawrence Livermore Natl Lab
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TBD
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*3-Dec 2020*
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11:00 AM
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Andrew Dalke & Brian Cole
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Dalke Scientific; D E Shaw Research
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Compression of Chemfp Databases
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11:30 AM
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Roger Sayle
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NextMove Software
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Advances in Searching Ultra-Large (100+ Billion Compound) Compound Chemical Databases: Arthor and SmallWorld
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12:00 PM
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Christian Lemmen
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BioSolveIT
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Efficient 3D Exploration of Multi-Billion Compound Spaces
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12:30 PM
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Lutz Weber & Christoph Ruttkies
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OntoChem GmbH
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SciWalker Next Generation - a Novel Comprehensive Semantic Chemistry Search Engine for Heterogeneous Documents and Databases
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1:00 PM
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Wolf-Dietrich Ihlenfeldt
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Xemistry
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Cloud Databases and Chemical Structure Searching
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1:30 PM
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Evan Bolton
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NLM, NIH
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Chemical Space is Infinite: How Can One Scale to Infinity While Still Being Usable/Useful
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2:00 PM
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Ian Wetherbee & Stephen Boyer
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Google
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A Collaborative Database for Chemistry in Google BigQuery
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2:30 PM
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Eugene Raush
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MolSoft LLC
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Chemical Substructure Search in Ultra Large Chemical Databases: Fast Virtual Screening with Rapid Isoster Discovery Engine (RIDE)
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3:00 PM
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Mark McGann
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OpenEye
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GigaDocking: Structure Based Virtual Screening of Billion of Molecules
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https://www.biosolveit.de/2020/11/18/nih-virtual-workshop-on-ultra-large-chemistry-databases/
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