AI will not replace drug discovery scientists, but drug discovery scientists who use AI will replace those who don’t Comment ...
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, ...
The globalized outsourcing model of modern drug discovery is driving efficiencies across the Design-Make-Test-Analyze (DMTA) cycle. With projects typically involving ...
This collaboration enables rapid transfer of data between platforms and users to access the information they need without switching context
Thanks to recent updates to Flare™, users can perform multiple experiments simultaneously, making efficient use of available computing resources.
As PFAS substances come under the spotlight for their environmental impact, we explore approaches to redesigning fluorinated compounds within a ...
Access more accurate FEP calculations through the Grand Canonical Monte Carlo method, recently introduced within Flare V7.
Rob Scoffin reviews a recent article in The Guardian which speculates on the future possibilities of customized or personalized medicines.
Discover this month's latest CADD software news and molecular modeling expertise, in support of seamless collaboration and enhanced insights across ...
In this article, we explore how RDKit 2D descriptors and fingerprints can be used to successfully build classification QSAR models, ...
본 사례에서는 혈액-뇌 장벽(Blood-Brain-Barrier, BBB)에 대한 리간드의 투과성을 예측하는 분류 QSAR 모델을 성공적으로 구축하는 데 RDKit 2D descriptor 및 fingerprint를 ...
In this article, we highlight GFN2-xTB as a more computationally tractable method of performing minimizations and single-point energy calculations on ...