Alpha Shapes Applied to Molecular Shape Characterization Exhibit Novel Properties Compared to Established Shape Descriptors
نویسندگان
چکیده
منابع مشابه
Alpha Shapes Applied to Molecular Shape Characterization Exhibit Novel Properties Compared to Established Shape Descriptors
Despite considerable efforts, description of molecular shape is still largely an unresolved problem. Given the importance of molecular shape in the description of spatial interactions in crystals or ligand-target complexes, this is not a satisfying state. In the current work, we propose a novel application of alpha shapes to the description of the shapes of small molecules. Alpha shapes are par...
متن کاملMolecular Shape Descriptors . 1 . Three - Dimensional Molecular Shape Descriptor
The paper presents and illustrates a method which uses numerical integration of the van der Waals envelope(s) to calculate with desired accuracy the molecular van der Waals volume and the three-dimensional molecular shape descriptor defined as the twin-number [OV(a, /?); NOV(/?, a)], where OV and NOV represent the overlapping and, respectively, the nonoverlapping van der Waals volumes of the mo...
متن کاملNormalized rotation shape descriptors and lossy compression of molecular shape
There is a common need to search of molecular databases for compounds resembling some shape, what suggests having similar biological activity while searching for new drugs. The large size of the databases requires fast methods for such initial screening, for example based on feature vectors constructed to fulfill the requirement that similar molecules should correspond to close vectors. Ultrafa...
متن کاملDistribution-Based Descriptors of the Molecular Shape
A rational design of economically cost-effective chemical libraries as well as successful data mining during a process of drug discovery employs a vast array of the molecular descriptors. Despite the huge importance of this area of the research there is still a need for the further development of the simple, intuitive, easily calculable, specific and size-invariant parameters of the molecular s...
متن کاملFish Shape Recognition using Multiple Shape Descriptors
This paper studies recognition of fish shapes using both Region based and Contour based shape based descriptors[9]. Moment Invariants are chosen as the Region based descriptor and the Simple (geometric) shape descriptors (SSD) are used as Contour based shape descriptors. The shapes are varied through scaling and rotation. Manhattan Distance is used as the classifier. The study of the recognitio...
متن کاملذخیره در منابع من
با ذخیره ی این منبع در منابع من، دسترسی به آن را برای استفاده های بعدی آسان تر کنید
ژورنال
عنوان ژورنال: Journal of Chemical Information and Modeling
سال: 2009
ISSN: 1549-9596,1549-960X
DOI: 10.1021/ci900190z