eeSAR是由BioSolveIT开发的广泛使用的软件，广泛用于分子和原子化合物的原型设计和模拟。使用此软件，您将能够优先考虑交互式组合以及原子和分子化合物的演变。使用参数优化，该软件增加了设计成功的概率，并使模拟样本更接近现实。该软件对自由能的ΔS/ΔH进行了近似估计，在其新的更新中，该模块的质量得到了提高。SeeSAR软件具有建模软件中最简单的用户界面之一，通过使用嵌入在每个工具中的适当解释来帮助您进行建模。该软件使用适当的图形效果来显示原子键，并在几分之一秒内计算参数。
The Team BioSolveIT are proud to announce the next major version of SeeSAR 13.1.0 named ‘Midas’. This interactive tool allows drug designers to work with molecules interactively, for example, by docking ligands into the active sites of proteins to optimize hits.
SeeSAR ‘Midas’ version 13 what's new
SeeSAR ‘Midas’ version 13 was developed to be used as a powerful but user-friendly tool for the generation of goal-oriented results — with a single click! The novel ideation engine is called ‘MedChemesis’: a ligand mutation tool to create a series of close analogs to a query compound based on common medicinal chemistry reactions. MedChemesis can be accessed in the Inspirator Mode to sample the proximal chemical space around a compound for promising modifications (e.g., bioisosteric replacement of a carboxylic acid for a tetrazole group, introduction of a halogen or methyl group to increase potency, or replacement of a carbon for a nitrogen atom inside an aromatic ring system). With a total of 290 most common medicinal chemistry transformations, MedChemesis explores a plethora of analogs guided by binding site topology in the most efficient way — without the need of full enumeration of all possibilities. Alongside several quality-of-life software improvements, another great feature has been added to augment the on-screen design experience: Users can now visualize the target/protein surface. Several coloring and visualization options (based on lipophilicity, chain colors, opaque/transparent, …) are available to create meaningful figures based on your needs. The features does not end there: All 3D surface representations can be exported via SeeSAR glb file export to be used in presentations to visually transfer the core messages of your science!
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