Search results for "topological index"
showing 4 items of 14 documents
Predicting antitrichomonal activity: A computational screening using atom-based bilinear indices and experimental proofs
2006
Existing Trichomonas vaginalis therapies are out of reach for most trichomoniasis people in developing countries and, where available, they are limited by their toxicity (mainly in pregnant women) and their cost. New antitrichomonal agents are needed to combat emerging metronidazole-resistant trichomoniasis and reduce the side effects associated with currently available drugs. Toward this end, atom-based bilinear indices, a new TOMOCOMD-CARDD molecular descriptor, and linear discriminant analysis (LDA) were used to discover novel, potent, and non-toxic lead trichomonacidal chemicals. Two discriminant functions were obtained with the use of non-stochastic and stochastic atom-type bilinear in…
New tyrosinase inhibitors selected by atomic linear indices-based classification models.
2005
In the present report, the use of the atom-based linear indices for finding functions that discriminate between the tyrosinase inhibitor compounds and inactive ones is presented. In this sense, discriminant models were applied and globally good classifications of 93.51% and 92.46% were observed for non-stochastic and stochastic linear indices best models, respectively, in the training set. The external prediction sets had accuracies of 91.67% and 89.44%. In addition, these fitted models were used in the screening of new cycloartane compounds isolated from herbal plants. A good behavior is shown between the theoretical and experimental results. These results provide a tool that can be used i…
Measuring hydrological connectivity inside soils with different texture by fast field cycling nuclear magnetic resonance relaxometry
2022
Abstract The locution “hydrological connectivity inside the soil” is generally used to disclose how the spatial patterns inside the soil affect the physical–chemical processes at a molecular level to influence water transfer into the soil, the surface runoff and related sediment transport. Fast Field Cycling (FFC) Nuclear Magnetic Resonance (NMR) relaxometry has been used to measure both structural and functional connectivity by two indexes indicated as structural (SCI) and functional (FCI) connectivity index. Here, FFC-NMR relaxometry has been applied to analyze three samples: two non-degraded soils, having different grain-size distribution, and a degraded soil sampled in a badland area. P…
Characterizing Cavities in Model Inclusion Fullerenes: A Comparative Study
2001
Abstract: The fullerene-82 cavity is selected as a model system in order to test several methods for characterizing inclusion molecules. The methods are based on different technical foundations such as a square and triangular tessellation of the molecular surface, spherical tessellation of the molecular surface, numerical integration of the atomic volumes and surfaces, triangular tessellation of the molecular surface, and cubic lattice approach to the molecular volume. Accurate measures of the molecular volume and surface area have been performed with the pseudorandom Monte Carlo (MCVS) and uniform Monte Carlo (UMCVS) methods. These calculations serve as a reference for the rest of the meth…