Computational chemistry news from Cresset

September 2023 Newsletter

Posted by Alana Thompson on 19 September 2023

Optimize your decision-making across the entire design-make-test-analyze (DMTA) cycle with this month's collection of CADD software features, expert scientific opinion, ...

Streamline sharing of CADD data seamlessly to accelerate your drug design process

Posted by Selma Sapmaz on 18 September 2023

The globalized outsourcing model of modern drug discovery is driving efficiencies across the Design-Make-Test-Analyze (DMTA) cycle. With projects typically involving ...

Streamline sharing of CADD data seamlessly to accelerate your drug design process

Torx® Software announces global drug discovery collaboration with CDD Vault®

Posted by Helen Johnstone on 12 September 2023

This collaboration enables rapid transfer of data between platforms and users to access the information they need without switching context

Running multiple experiments in parallel for a more efficient CADD workflow

Posted by Trung Kien Nguyen on 6 September 2023

Thanks to recent updates to Flare™, users can perform multiple experiments simultaneously, making efficient use of available computing resources.

Running multiple experiments in parallel for a more efficient CADD workflow

Escaping fluorinated chemical space

Posted by Andy Smith on 5 September 2023

As PFAS substances come under the spotlight for their environmental impact, we explore approaches to redesigning fluorinated compounds within a ...

Significantly boost the predictivity of Free Energy Perturbation (FEP) calculations with Grand Canonical Nonequilibrium Candidate Monte Carlo (GCNCMC)

Posted by Matt Giblin on 25 August 2023

Access more accurate FEP calculations through the Grand Canonical Monte Carlo method, recently introduced within Flare V7.

Skeletal editing and removing the gap between CADD/AIDD and synthesis

Posted by Rob Scoffin on 17 August 2023

Rob Scoffin reviews a recent article in The Guardian which speculates on the future possibilities of customized or personalized medicines.

Skeletal editing and removing the gap between CADDAIDD and synthesis

August 2023 Newsletter

Posted by Matt Giblin on 16 August 2023

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

Building QSAR models with RDKit Fingerprints and 2D descriptors in Flare™

Posted by Oliver Hills on 2 August 2023

In this article, we explore how RDKit 2D descriptors and fingerprints can be used to successfully build classification QSAR models, ...

Building QSAR models with RDKit Fingerprints and 2D descriptors in Flare

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

Posted by Oliver Hills on 24 July 2023

In this article, we highlight GFN2-xTB as a more computationally tractable method of performing minimizations and single-point energy calculations on ...