Laboratory of Theoretical Chemistry, Department of Molecular Structure, A.V. Bogatsky Physical Chemical Institute National Academy of Sciences of Ukraine, Lustdorfskaya Doroga 86, Odessa 65080, Ukraine.
Future Med Chem. 2010 Jul;2(7):1205-26. doi: 10.4155/fmc.10.194.
This review explores the application of the Simplex representation of molecular structure (SiRMS) QSAR approach in antiviral research. We provide an introduction to and description of SiRMS, its application in antiviral research and future directions of development of the Simplex approach and the whole QSAR field. In the Simplex approach every molecule is represented as a system of different simplexes (tetratomic fragments with fixed composition, structure, chirality and symmetry). The main advantages of SiRMS are consideration of the different physical-chemical properties of atoms, high adequacy and good interpretability of models obtained and clear procedures for molecular design. The reliability of developed QSAR models as predictive virtual screening tools and their ability to serve as the basis of directed drug design was validated by subsequent synthetic and biological experiments. The SiRMS approach is realized as the complex of the computer program 'HiT QSAR', which is available on request.
本综述探讨了 Simplex 分子结构表示法 (SiRMS) QSAR 方法在抗病毒研究中的应用。我们提供了对 SiRMS 的介绍和描述，包括其在抗病毒研究中的应用以及 Simplex 方法和整个 QSAR 领域的未来发展方向。在 Simplex 方法中，每个分子都被表示为不同 Simplex 系统的组合（具有固定组成、结构、手性和对称性的四面体片段）。SiRMS 的主要优点是考虑了原子的不同物理化学性质、获得的模型具有较高的充分性和良好的可解释性以及明确的分子设计程序。通过随后的合成和生物学实验验证了所开发的 QSAR 模型作为预测性虚拟筛选工具的可靠性及其作为定向药物设计基础的能力。SiRMS 方法实现为计算机程序 'HiT QSAR' 的复合体，可根据要求提供。
