首页>
外国专利>
Method for Aligning Molecules in Three Dimensions Based Upon Their Correspondence To An Exemplary Template Molecule for Use In Performing 3D QSAR Analyses
Method for Aligning Molecules in Three Dimensions Based Upon Their Correspondence To An Exemplary Template Molecule for Use In Performing 3D QSAR Analyses
展开▼
机译：基于分子与用于执行3D QSAR分析的示例性模板分子的对应关系在三个方向上对齐分子的方法
展开▼
页面导航
摘要
著录项
相似文献
摘要
A computerized procedure for aligning molecules for use in CoMFA or other 3D QSAR methodologies does not rely on fragmentation of the molecules instead, aligning molecules based upon comparison to identified template molecules.;Initially an anchor bond is identified in the candidate and template molecule that have similar atoms at each end of the bonds. Unlike prior art methods, the anchor bond need not be an acyclic bond. The candidate molecule is overlaid onto the template molecule by aligning the anchor bonds. Starting and working away from the anchor bond, matching atoms or atom types between the candidate and template molecule are identified. Multiple layers of atomic connections are evaluated for matches. The atoms may or may not be contained within ring structures. Once all matching atoms have been identified, the 3D coordinates of the template atoms are assigned to the corresponding atoms in the candidate molecule to place the candidate molecule into alignment.;Automation of the method sequentially uses every bond in the template and candidate molecule structures as an anchor bond to identify the best alignment. The total number of combinatorial possibilities for the automated process may be reduced by use of several criteria. Subsequently, following the usual CoMFA analytical procedure, the aligned molecules can be placed into a three dimensional grid, their shapes characterized by electrostatic and steric interaction energies, and the resulting shape characterizations along with their structure activity relationship data used to populate the CoMFA data table. Resulting CoMFA analyses yield superior 3D QSARs.
展开▼
