Computational chemistry news October 2019

Oct 31, 2019

Posted by Cresset

Sneak peek at Torx™, your platform for small molecule discovery chemistry

Tim Cheeseright gives a sneak peek into the Design and Make modules of Torx. Through inspirational and collaborative design, Torx will simplify team working, enabling you to follow compounds from idea, through synthesis to registration.

Seamless virtual screening with Blaze™ SaaS

SaaS has become a mainstream way of accessing software, especially for applications that have significant hardware requirements. Tim Cheeseright outlines the flexible options accessible to you so you can add value to your virtual screening project.

Designing new molecules to target RNA

RNA is undruggable – right? Medicinal chemists have almost entirely focused on protein targets to treat human disease, but in this blog Caroline Low discusses the role for small molecules in RNA biologics.

Forge™: Using filters to create a data subset

Susan Henderson demonstrates how to use highly configurable filters in Forge to focus on molecules or create subsets within a project.

Hands-on software workshops – register free

  • November 12th, Rapid approach to new scaffold generation
  • December 10th, Using machine learning and other methods to build predictive QSAR models
  • January 14th, Exploring accessible R-groups using electrostatics and shape


Review of recent events

  • 8th RDKit User Group Meeting
    • Paolo Tosco reviews the 8th RDKit UGM, including the implementation of a new parameter in the MCS finding algorithm which enforces consideration of ring fusion; What's new in the RDKit; TeachOpenCADD: An open source teaching platform for CADD; Traversing and indexing chemically rich documentation with RDKit to aid GPCR-based drug discovery; Quantum chemistry meets cheminformatics; Generation of bimolecular 3D complex structures with RDKit.
  • UK QSAR Autumn Meeting
    • Nathan Kidley reviews the AI/machine learning and simulating binding presentations.
  • 71st Southeastern Regional Meeting of the American Chemical Society
    • Rachelle Bienstock reviews the SAR, Drug Discovery and Methods session and Structure-based Design symposium at SERMACS.

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