Lu, Qing published the artcile< Identifying molecular structural features by pattern recognition methods>, Name: (9Z,12Z)-Methyl octadeca-9,12-dienoate, the main research area is identifying mol structural feature pattern recognition method.
Identification of mol. structural features is a central part of computational chem. It would be beneficial if pattern recognition techniques could be incorporated to facilitate the identification. Currently, the quantification of the structural dissimilarity is mainly carried out by root-mean-square-deviation (RMSD) calculations such as in mol. dynamics simulations. However, the RMSD calculation underperforms for large mols., showing the so-called “”curse of dimensionality”” problem. Also, it requires consistent ordering of atoms in two comparing structures, which needs nontrivial effort to fulfill. In this work, we propose to take advantage of the point cloud recognition using convex hulls as the basis to recognize mol. structural features. Two advantages of the method can be highlighted. First, the dimension of the input data structure is largely reduced from the number of atoms of mols. to the number of atoms of convex hulls. Therefore, the dimensionality curse problem is avoided, and the atom ordering process is saved. Second, the construction of convex hulls can be used to define new mol. descriptors, such as the contact area of mol. interactions. These new mol. descriptors have different properties from existing ones, therefore they are expected to exhibit different behaviors for certain machine learning studies. Several illustrative applications have been carried out, which provide promising results for structure-activity studies.
RSC Advances published new progress about Adsorption energy. 112-63-0 belongs to class esters-buliding-blocks, and the molecular formula is C19H34O2, Name: (9Z,12Z)-Methyl octadeca-9,12-dienoate.
Referemce:
Ester – Wikipedia,
Ester – an overview | ScienceDirect Topics