Search results for "Databases"
showing 10 items of 937 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…
Dragon method for finding novel tyrosinase inhibitors: Biosilico identification and experimental in vitro assays
2006
QSAR (quantitative structure-activity relationship) studies of tyrosinase inhibitors employing Dragon descriptors and linear discriminant analysis (LDA) are presented here. A data set of 653 compounds, 245 with tyrosinase inhibitory activity and 408 having other clinical uses were used. The active data set was processed by k-means cluster analysis in order to design training and prediction series. Seven LDA-based QSAR models were obtained. The discriminant functions applied showed a globally good classification of 99.79% for the best model Class=-96.067+1.988 x 10(2)X0Av +9 1.907 BIC3 + 6.853 CIC1 in the training set. External validation processes to assess the robustness and predictive pow…
Prediction of acute toxicity of phenol derivatives using multiple linear regression approach for Tetrahymena pyriformis contaminant identification in…
2016
In this article, the modeling of inhibitory grown activity against Tetrahymena pyriformis is described. The 0-2D Dragon descriptors based on structural aspects to gain some knowledge of factors influencing aquatic toxicity are mainly used. Besides, it is done by some enlarged data of phenol derivatives described for the first time and composed of 358 chemicals. It overcomes the previous datasets with about one hundred compounds. Moreover, the results of the model evaluation by the parameters in the training, prediction and validation give adequate results comparable with those of the previous works. The more influential descriptors included in the model are: X3A, MWC02, MWC10 and piPC03 wit…
Atom, atom-type, and total nonstochastic and stochastic quadratic fingerprints: a promising approach for modeling of antibacterial activity.
2005
The TOpological MOlecular COMputer Design (TOMOCOMD-CARDD) approach has been introduced for the classification and design of antimicrobial agents using computer-aided molecular design. For this propose, atom, atom-type, and total quadratic indices have been generalized to codify chemical structure information. In this sense, stochastic quadratic indices have been introduced for the description of the molecular structure. These stochastic fingerprints are based on a simple model for the intramolecular movement of all valence-bond electrons. In this work, a complete data set containing 1006 antimicrobial agents is collected and presented. Two structure-based antibacterial activity classificat…
Properties and application of nondeterministic quantum query algorithms
2006
Many quantum algorithms can be analyzed in a query model to compute Boolean functions where input is given by a black box. As in the classical version of decision trees, different kinds of quantum query algorithms are possible: exact, zero-error, bounded-error and even nondeterministic. In this paper, we study the latter class of algorithms. We introduce a fresh notion in addition to already studied nondeterministic algorithms and introduce dual nondeterministic quantum query algorithms. We examine properties of such algorithms and prove relations with exact and nondeterministic quantum query algorithm complexity. As a result and as an example of the application of discovered properties, we…
Quantum Algorithm for k-distinctness with Prior Knowledge on the Input
2011
It is known that the dual of the general adversary bound can be used to build quantum query algorithms with optimal complexity. Despite this result, not many quantum algorithms have been designed this way. This paper shows another example of such algorithm. We use the learning graph technique from arXiv:1105.4024 to give a quantum algorithm for $k$-distinctness problem that runs in $o(n^{3/4})$ queries, for a fixed $k$, given some prior knowledge on the structure of the input. The best known quantum algorithm for the unconditional problem uses $O(n^{k/(k+1)})$ queries.
QCD Perturbative Calculation of the Scattering Processes at Hadron Colliders
2015
When two high energetic particles A and B collide, a large number of final-state particles can be produced.
Recent Developments in Quantum Algorithms and Complexity
2014
We survey several recent developments in quantum algorithms and complexity: Reichardt’s characterization of quantum query algorithms via span programs [15]; New bounds on the number of queries that are necessary for simulating a quantum algorithm that makes a very small number of queries [2]; Exact quantum algorithms with superlinear advantage over the best classical algorithm [4].
Ultrametric Vs. Quantum Query Algorithms
2014
Ultrametric algorithms are similar to probabilistic algorithms but they describe the degree of indeterminism by p-adic numbers instead of real numbers. This paper introduces the notion of ultrametric query algorithms and shows an example of advantages of ultrametric query algorithms over deterministic, probabilistic and quantum query algorithms.
Quantum versus classical query complexity of relation
2011
This paper investigates the computability of mathematical relations in a quantum query model. The important task in complexity theory is to find examples with a large gap between classical and quantum algorithm complexity of the same computational problem. We present new results in quantum query algorithm design that allow achieving a large separation between classical and quantum query complexity of a specific relation. We demonstrate an example where quantum query algorithm for a finite relation needs more than two times fewer queries than the best possible classical analogue. We also show that relation can be extended to infinite family of relations with an input of general size N.