Search results for "Descriptor"

Density functional theory fragment descriptors to quantify the reactivity of a molecular family: Application to amino acids

2007

By using the exact density functional theory, one demonstrates that the value of the local electronic softness of a molecular fragment is directly related to the polarization charge (Coulomb hole) induced by a test electron removed (or added) from (at) the fragment. Our finding generalizes to a chemical group a formal relation between these molecular descriptors recently obtained for an atom in a molecule using an approximate atomistic model [P. Senet and M. Yang, J. Chem. Sci. 117, 411 (2005)]. In addition, a practical ab initio computational scheme of the Coulomb hole and related local descriptors of reactivity of a molecular family having in common a similar fragment is presented. As a b…

Study and identification of new molecular descriptors, finalized to the development of Virtual Screening techniques through the use of deep neural ne…

2022

Pluriannual morphological variability in a highly productive Mediterranean reservoir (Lake Arancio, southwestern Sicily)

2007

The progressive decrease in water quality experienced by the Mediterranean, nutrient rich reservoir, Lake Arancio (Southwestern Sicily, Italy), has been accompanied by modifications in both phytoplankton shape and size. Since nutrient concentrations are always far from being limiting, in the present paper attention was focussed on the effects exerted by physical constraints (e.g., mixing, light availability) on the morphological variation observed in phytoplankton. The surface-volume ratio and its product with the maximal linear dimension were chosen as morphological descriptors to trace the trajectories followed by the dominant morphotypes in Lake Arancio. One of these descriptors was comp…

A Multivariate Analysis on Non-nucleoside HIV-1 Reverse Transcriptase Inhibitors and Resistance Induced by Mutation

2003

This paper describes the use of multivariate statistical procedure PCA as a tool to explore the inhibitory activity of classes of NNRTIs against HIV-1 viruses (wild type and more frequent mutants, Y181C, V106A, K103N, L100I) and against RT enzyme. The analysis of correlations between biological activity and molecular descriptors or similarity indexes allowed a reliable classification of the fifty five derivatives considered in this study. The best results were obtained in the case of L100I and K103N mutants for which the higher number of assignments was found when the principal components derived from the descriptors were used. On this basis this statistical approach is proposed as a reliab…

Extraction and fusion of spectral parameters for face recognition

2011

This is the copy of journal's version originally published in Proc. SPIE 7877: http://spie.org/x10.xml?WT.svl=tn7. Reprinted with permission of SPIE. Many methods have been developed in image processing for face recognition, especially in recent years with the increase of biometric technologies. However, most of these techniques are used on grayscale images acquired in the visible range of the electromagnetic spectrum. The aims of our study are to improve existing tools and to develop new methods for face recognition. The techniques used take advantage of the different spectral ranges, the visible, optical infrared and thermal infrared, by either combining them or analyzing them separately …

Prediction of tyrosinase inhibition activity using atom-based bilinear indices.

2007

A set of novel atom-based molecular fingerprints is proposed based on a bilinear map similar to that defined in linear algebra. These molecular descriptors (MDs) are proposed as a new means of molecular parametrization easily calculated from 2D molecular information. The nonstochastic and stochastic molecular indices match molecular structure provided by molecular topology by using the kth nonstochastic and stochastic graph-theoretical electronic-density matrices, M(k) and S(k), respectively. Thus, the kth nonstochastic and stochastic bilinear indices are calculated using M(k) and S(k) as matrix operators of bilinear transformations. Chemical information is coded by using different pair com…

Introduction to molecular topology: basic concepts and application to drug design.

2012

In this review it is dealt the use of molecular topology (MT) in the selection and design of new drugs. After an introduction of the actual methods used for drug design, the basic concepts of MT are defined, including examples of calculation of topological indices, which are numerical descriptors of molecular structures. The goal is making this calculation familiar to the potential students and allowing a straightforward comprehension of the topic. Finally, the achievements obtained in this field are detailed, so that the reader can figure out the great interest of this approach.

Bond-Based 2D Quadratic Fingerprints in QSAR Studies: Virtual and In vitro Tyrosinase Inhibitory Activity Elucidation

2010

In this report, we show the results of quantitative structure–activity relationship (QSAR) studies of tyrosinase inhibitory activity, by using the bond-based quadratic indices as molecular descriptors (MDs) and linear discriminant analysis (LDA), to generate discriminant functions to predict the anti-tyrosinase activity. The best two models [Eqs (6) and (12)] out of the total 12 QSAR models developed here show accuracies of 93.51% and 91.21%, as well as high Matthews correlation coefficients (C) of 0.86 and 0.82, respectively, in the training set. The validation external series depicts values of 90.00% and 89.44% for these best two equations (6) and (12), respectively. Afterwards, a second …

Improving SIFT-based descriptors stability to rotations

2010

Image descriptors are widely adopted structures to match image features. SIFT-based descriptors are collections of gradient orientation histograms computed on different feature regions, commonly divided by using a regular Cartesian grid or a log-polar grid. In order to achieve rotation invariance, feature patches have to be generally rotated in the direction of the dominant gradient orientation. In this paper we present a modification of the GLOH descriptor, a SIFT-based descriptor based on a log-polar grid, which avoids to rotate the feature patch before computing the descriptor since predefined discrete orientations can be easily derived by shifting the descriptor vector. The proposed des…

Interaction between flavour compounds and beta-lactoglobulin: approach by NMR and 2D/3D-QSAR studies of ligands

2004

 author cannot archive publisher's version/PDF; International audience; Interactions between flavour compounds and beta-lactoglobulin (BLG) have been the subject of several studies, but there are no unanimous binding site explanations. In our laboratory, interactions between BLG, and two flavour compounds, beta-ionone and gamma-decalactone, were studied by 2D-NMR spectroscopy. It appears that several amino acids affected by binding of gamma-decalactone are buried in the central cavity, whereas binding of beta-ionone affects amino acids located in a groove near the outer surface of the protein. 2D/3D-QSAR studies were performed using QSAR+ module of Cerius2 and Catalyst. The QSAR equation pr…