August 2023 Newsletter

Published on 22/08/2023
August 2023 Newsletter

Welcome to the August Cresset Newsletter

Discover this month's latest CADD software news and molecular modeling expertise, all in support of enabling seamless collaboration and enhanced insights across the DMTA cycle.

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Building QSAR models with RDKit Fingerprints and 2D descriptors

RDKit 2D descriptors and RDKit Fingerprints for QSAR model building enable chemists to model biological properties when there is no specific binding pose or event. In our recent article, explore how these descriptors can be used to successfully build classification QSAR models and predict the permeability of ligands across the Blood-Brain-Barrier.

Computationally tractable minimization of larger molecular structures comprised of 100's of atoms using semi-empirical GFN2-xTB

In his latest feature, our Postdoctoral Scientist, Oliver Hills explores how GFN2-xTB, a semi-empirical tight-binding method can be applied to the computation of molecular energies of systems encompassing tens or hundreds of atoms.

Transforming the DMTA Cycle Through Enhanced Collaboration

In our upcoming webinar, delivered in partnership with Fierce Biotech, Cresset CEO Rob Scoffin will discuss the potential that technology holds in solving some of the most pressing challenges within drug discovery. Rob will be joined by a panel of expert guest speakers including:

  • Steve Djuric, President at Discovery Chemistry and Technology Consulting LLC
  • Lewis Vidler, Senior Director at Eli Lilly
  • Lewis Whitehead, VP of Research at Acelot
  • Sabine Ruppel, VP, Discovery Research at Ikena Oncology

C&EN White Paper: Cloud-based solutions: enhancing AI-human interaction for faster drug discovery

Artificial intelligence (AI) has the potential to speed early stages of drug discovery. This white paper, produced by C&EN in conjunction with Torx® Software explains how Torx Design and Torx Make supported information transfer from AI to a global team of scientists at an AI-led drug discovery company based in Boston.

Integrated tools to streamline CADD and medicinal chemistry communications

Torx offers an out-of-the-box integration to Flare™. Users can fetch compounds, proteins, reference ligands and their design data directly from a Torx project to perform experiments (such as docking and FEP) in Flare. Molecules and any related data can be sent directly back to Torx, and/or molecule 3D poses overwritten.


Exporting a Rock/Spin Movie in Flare

Enhance your presentations and communicate your results more clearly by creating a 3D Rock/Spin Movie, to showcase your molecular visualizations and protein-ligand interactions in Flare. Learn how this can be achieved within our latest web clip tutorial.



External Conferences, Exhibitions & Events

Cresset are due to be attending, exhibiting, and/or presenting at the following events. Further details can be found via our upcoming events schedule.

6th Artificial Intelligence in Chemistry Symposium
04 - 05 September | Cambridge, United Kingdom

University of Warwick and Cresset Drug Design Roadshow
06 - 07 September  | Warwick, United Kingdom

EFMC-ASMC International Symposium on Advances in Synthetic and Medicinal Chemistry
03 - 07 September | Zagreb, Croatia

5th International Symposium of Structure-based Drug Discovery (ISDD)
07 - 08 September | Postech, Korea

SCI/RSC 22nd Medicinal Chemistry Symposium
10 - 13 September | Cambridge, United Kingdom

EUROPIN Summer School on Drug Design 2023
10 - 15 September | Vienna, Austria

NSW Cancer Conference 2023
18 - 19 September | Sydney, Australia 


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