Running multiple experiments in parallel for a more efficient CADD workflow
Thanks to recent updates to Flare™, users can perform multiple experiments simultaneously, making efficient use of available computing resources.
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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 ...
In this article, we highlight GFN2-xTB as a more computationally tractable method of performing minimizations and single-point energy calculations on ...
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Apply covalent docking to several proteins at once using the 'Ensemble Covalent' docking feature in Flare.
使用Flare中的系综共价对接(Ensemble Covalent docking)功能可以一次对多个蛋白进行共价对接。
Force fields provide critical infrastructure underlying a broad range of molecular modeling for drug discovery. Learn more in this recent ...
Explore the new functionality in Flare V7, such as ensemble covalent docking, QSAR workflow enhancements, and new QM features, in ...