Lattice Enumeration for Inverse Molecular Design Using the Signature Descriptor
Lattice Enumeration for Inverse Molecular Design Using the Signature Descriptor
复制标题
DOI：
10.1021/ci3001748
复制
发表时间：
2012-07-01
影响因子：
5.6
通讯作者：
Martin, Shawn
中科院分区：
文献类型：
--
作者：
Martin, Shawn
我们描述了一个反定量构效关系（QSAR）框架开发的分子结构设计所需的性能。这个框架使用化学片段编码的分子描述符称为签名。它解决了一个系统的线性约束丢番图方程重组成新的分子结构的片段。该方法以前已被应用到药物和材料设计的问题，但由于求解丢番图约束的必要性，具有固有的计算限制。我们提出了一种新的方法来克服这些限制，使用Fincke-Pohst算法格枚举。我们对LFA-1/ICAM-1抑制肽，线性均聚物和氢氟醚泡沫发泡剂的新方法对以前的结果进行基准测试。实现新方法的软件可在www.cs.otago.ac.nz/homepages/smartin上获得。
We describe an inverse quantitative structure activity relationship (QSAR) framework developed for the design of molecular structures with desired properties. This framework uses chemical fragments encoded with a molecular descriptor known as a signature. It solves a system of linear constrained Diophantine equations to reorganize the fragments into novel molecular structures. The method has been previously applied to problems in drug and materials design but has inherent computational limitations due to the necessity of solving the Diophantine constraints. We propose a new approach to overcome these limitations using the Fincke-Pohst algorithm for lattice enumeration. We benchmark the new approach against previous results on LFA-1/ICAM-1 inhibitory peptides, linear homopolymers, and hydrofluoroether foam blowing agents. Software implementing the new approach is available at www.cs.otago.ac.nz/homepages/smartin.