Analyzing protein binding sites provides detailed insights into the biological processes proteins are involved in, e.g., into drug-target interactions, and so is of crucial importance in drug discovery. Herein, we present novel alignment-independent binding site descriptors based on DrugScore potential fields. The potential fields are transformed to a set of information-rich descriptors using a...

We introduce several series of novel ZE-isomerism descriptors derived directly from two-dimensional molecular topology. These descriptors make use of a quantity named ZE-isomerism correction, which is added to the vertex degrees of atoms connected by double bonds in Z and E configurations. This approach is similar to the one described previously for topological chirality descriptors (Golbraikh,...

At the core of a myriad of tasks such as object recognition, tridimensional reconstruction and alignment resides the critical problem of correspondence. Hence, devising descriptors, which identify the entities to be matched and that are able to correctly and reliably establish pairs of corresponding points is of central importance. We introduce three novel descriptors that efficiently combine a...

Embedding a face image to descriptor vector using deep CNN is widely used technique in recognition. Via several possible training strategies, such embeddings are supposed capture only identity information. Information about the environment (such as background and lighting) or changeable aspects of pose, expression, presence glasses, hat etc.) should be discarded since they not useful for In thi...

A robust image matching algorithm using a set of selected SIFT descriptors is investigated in this work. We first utilize the colorbased segmentation method and the watershed algorithm to separate foreground and background regions in images and then search the corresponding SIFT descriptors along foreground contours. These selected SIFT descriptors can offer more robust and stable image matchin...

stabilities and quantum molecular descriptors of cyclophoshphamide (an anticancer drug)-functionalized (8,0) zigzag and (4,4) armchair carbon nanotubes (cnts) complexes in water were studied using density functional theory (dft) calculations. two attachments namely the sidewall- and tip-attachments are considered for the model constructions. calculations of the total electronic energy (et) and ...

In this paper a new set of descriptors appropriate for image indexing and retrieval is proposed. The proposed descriptors address the tremendously increased need for e±cient content-based image retrieval (CBIR) in many application areas such as the Internet, biomedicine, commerce and education. These applications commonly store image information in large image databases where the image informat...

The β-carboline derivatives are a large group of naturally-occurring and synthetic alkaloids which have awide spectrum of biological and pharmaceutical properties. The newly developed procedure called VolSurfhas been used to explore a significant correlation between the 3D molecular interaction fields (MIF) andphysicochemical and pharmacokinetic properties of a set of 30 β-carboline compounds a...

There is an abundance of structural molecular descriptors of various forms that have been proposed and tested over the years. Very often different descriptors represent, more or less, the same aspects of molecular structures and, thus, they have diminished discriminating power for the identification of different structural features that might contribute to the molecular property, or activity of...

BACKGROUND Poor oral bioavailability is an important parameter accounting for the failure of the drug candidates. Approximately, 50% of developing drugs fail because of unfavorable oral bioavailability. In silico prediction of oral bioavailability (%F) based on physiochemical properties are highly needed. Although many computational models have been developed to predict oral bioavailability, th...