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In this article, we take a deep dive into the unique technical features of Cresset’s accessible Free Energy Perturbation solution, ...
Subgraph analysis is a valuable method for enhancing the precision and reliability of FEP calculations, enhancing their applicability in computational ...
子图分析是一种非常有价值的方法，用来提高FEP计算精度和可靠性，并增强其在计算药物发现中的适用性。
Learn how the XED Force Field and QSAR modeling, within CADD Software solution, Flare™ can be reliably used to build ...
Topics in this month's newsletter include FEP on membrane targets; ligand-based approaches to PDE10A activity prediction; and the challenges in ...
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 ...
Thanks to recent updates to Flare™, users can perform multiple experiments simultaneously, making efficient use of available computing resources.
Access more accurate FEP calculations through the Grand Canonical Monte Carlo method, recently introduced within Flare V7.
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 ...