Flare 通过高分辨率 3D 可视化和对靶标结构及潜在配体的深入分析，帮助用户高效优化并筛选出具有优先顺序的新分子。
Flare 的用户通常是来自制药、生物技术、学术界及其他行业的计算化学家和药物化学家，他们将该平台视为自己的“计算工具箱”。该软件使他们能够利用多种方法仔细检查配体-蛋白复合物的细节，从而深入了解其蛋白靶标和配体系列。作为我们功能最全面的软件包，Flare 支持基于配体和基于结构的药物设计人员，帮助他们自信地推进先导化合物的优化。 通过仔细审查大量候选分子并应用多种方法，可以将大量分子精简为一个小型集合，从而只留下最优质的分子用于实验室实验。其结果不仅可以大大减少时间、精力和实验室资源，而且还能最大程度地提高后期药物开发的成功率。
x64 | File Size: 1.54 GB
Description
Through high-resolution 3D visualization and in-depth analysis of target structures and potential ligands, Flare enables users to optimize and prioritize new molecules efficiently and effectively
Accelerating small molecule discovery
-Flare customers, typically computational and medicinal chemists across pharmaceuticals, biotechnology, academia, and other industries, value the platform as their ‘computational toolbox’. The software enables them to closely inspect the detail of their ligand-protein complexes, using a variety of methods to gain useful insights into their protein targets and ligand series. As our most feature-packed software package, both ligand-based and structure-based drug designers are supported to progress their lead optimization, with confidence.
-By closely examining a wide portfolio of ideas and applying a large variety of methods, a large number of molecules can be reduced to a small collection, allowing only the very best molecules to be handed over for lab experiments. The outcome is not only a great reduction in time, energy, and lab resources, but also the greatest chances of success in later-stage drug development.
Ligand-based drug design software components
-Ligand-based drug designers utilize Flare to closely examine, compare, and prioritize their molecules, based on their shape, electrostatics, and binding activity. Through robust QSAR models that predict the activity and ADMET properties of new compounds, users can build confidence and understanding across a full portfolio of leads.
Structure-based drug design software components
With a variety of methods including docking and scoring, Electrostatic Complementarity™, molecular dynamics, pocket analysis, and water analysis (GIST and 3D-RISM), structure-based drug designers can gain new insights into protein-ligand binding. Based on established, proprietary methods around ligand and protein electrostatics, combined with the best of our own internal and open-source research, users are able to fully understand the features and interactions of their target structures.
-Support medicinal chemists in reaching results more efficiently
-Progress lead optimization with confidence
-Prioritize the best molecules to make
-Visualize target structures and potential ligands with high-resolution 3D graphics
-Develop a comprehensive understanding of molecular interactions and binding
-Accurately predict the activity of congeneric ligands using cutting-edge Free Energy Perturbation (FEP) calculations
-Build predictive QSAR models for activity and ADME properties
-Gain an in-depth understanding of the SAR for your ligands
-Enable communication with colleagues across the DMTA cycle, thanks to Flare’s seamless integration with Torx®
System Requirements
OS:Windows 10/11
RAM:6GB
CPU:Intel i7 processor or equivalen
Disk Space:10GB
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