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Computational chemistry news from Cresset, August 2019

Published on 29/08/2019
Computational chemistry news from Cresset, August 2019

Includes presentations and poster from 258th ACS Meeting

Sneak peek at Flare V3.0 for structure-based design
Giovanna Tedesco gives a sneak peek at some of the new functionality in Flare V3, including: Free Energy Pertubation (FEP) and template docking.



Presentations and poster from 258th ACS Meeting 

Is using a 2D drawing application to design for kinase selectivity an oxymoron?
Design in 2D, model in 3D: Live 3D pose generation from 2D sketches
Pick diverse R-groups for library design using 3D electrostatics and shape
Flexible and integrated collaborative tool to aid, coordinate, and inspire small molecule discovery: Application to kinase inhibitors

Alzheimer's disease: Modeling current and potential targets
By the time we are 65, one in ten of us will have Alzheimer’s disease. There are only four FDA approved drugs for the alleviation of the symptoms but none that actually treat the disease. Andy Smith explains how computational chemistry is a valuable resource in helping to characterize and understand new protein targets.

PickR™: Diverse R-groups for library design
Introduction to PickR™, a command line monomer selection tool for library design. See how PickR will efficiently select the best sub-set of monomers based on electrostatic and shape diversity in 3D.

Upcoming events in September

2 - 3, 2nd RSC-BMCS / RSC-CICAG Artificial Intelligence in Chemistry, UK
‚Äč1 - 5 EFMC International Symposium on Advances in Synthetic and Medicinal Chemistry, Greece - Meet us at stand 1 for an overview of Torx™, a next generation platform for small molecule discovery focused on team working and collaboration
4 - 6, 7th Annual CCPBioSim Conference - Frontiers in Biomolecular Simulation, UK
8 - 11, 20th SCI/RSC Medicinal Chemistry Symposium, UK - Meet us at stand D for a demonstration of Torx™, a next generation platform for small molecule discovery focused on team working and collaboration
11, Redefining Early Stage Investments (RESI), UK
25, Chemistry Networks: Focus on AI and Machine Learning, UK
25 - 27, 8th RDKit User Group Meeting, Germany
25 - 26, 19th Annual Biotech in Europe Forum, Switzerland
26, UK QSAR Autumn Meeting, UK

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