Search results for " algorithm"
showing 10 items of 2538 documents
Application of molecular topology to the prediction of potency and selection of novel insecticides active against malaria vectors
2005
Abstract A study on the basis of molecular topology has been carried out to predict the potency of insecticides active against malaria vectors (Culex) as well as to select novel compounds potentially active on those vectors. The results, performed over two sets of compounds, namely hormone-like and ‘common’ or wide-spectra insecticides, demonstrate that the adequate combination of topological charge indices and simple topological-geometric indices, yield very good results in both, the prediction of potency and the selection of new insecticides. Further development should be addressed in the future; however, the achievement described here is extremely encouraging.
Application of the modelling power approach to variable subset selection for GA-PLS QSAR models
2007
A previously developed function, the Modelling Power Plot, has been applied to QSARs developed using partial least squares (PLS) following variable selection from a genetic algorithm (GA). Modelling power (Mp) integrates the predictive and descriptive capabilities of a QSAR. With regard to QSARs for narcotic toxic potency, Mp was able to guide the optimal selection of variables using a GA. The results emphasise the importance of Mp to assess the success of the variable selection and that techniques such as PLS are more robust following variable selection.
Retrained Classification of Tyrosinase Inhibitors and “In Silico” Potency Estimation by Using Atom-Type Linear Indices
2012
In this paper, the authors present an effort to increase the applicability domain (AD) by means of retraining models using a database of 701 great dissimilar molecules presenting anti-tyrosinase activity and 728 drugs with other uses. Atom-based linear indices and best subset linear discriminant analysis (LDA) were used to develop individual classification models. Eighteen individual classification-based QSAR models for the tyrosinase inhibitory activity were obtained with global accuracy varying from 88.15-91.60% in the training set and values of Matthews correlation coefficients (C) varying from 0.76-0.82. The external validation set shows globally classifications above 85.99% and 0.72 fo…
Virtual darwinian drug design: QSAR inverse problem, virtual combinatorial chemistry, and computational screening.
2001
The generation of diversity and its further selection by an external system is a common mechanism for the evolution of the living species and for the current drug design methods. This assumption allows us to label the methods based on generation and selection of molecular diversity as "Darwinian" ones, and to distinguish them from the structure-based, structure-modulation approaches. An example of a Darwinian method is the inverse QSAR. It consists of the computational generation of candidate chemical structures and their selection according to a previously established QSAR model. New trends in the field of combinatorial chemical syntheses comprise the concepts of virtual combinatorial synt…
QSAR Analysis of Hypoglycemic Agents Using the Topological Indices
2001
The molecular topology model and discriminant analysis have been applied to the prediction of some pharmacological properties of hypoglycemic drugs using multiple regression equations with their statistical parameters. Regression analysis showed that the molecular topology model predicts these properties. The corresponding stability (cross-validation) studies performed on the selected prediction models confirmed the goodness of the fits. The method used for hypoglycemic activity selection was a linear discriminant analysis (LDA). We make use of the pharmacological distribution diagrams (PDDs) as a visualizing technique for the identification and selection of new hypoglycemic agents, and we …
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 complexity
2008
Elektroniskā versija nesatur pielikumus
Unveiling the Effect of Magnetic Noise in the Coherence of Single-Molecule Quantum Processors.
2019
Quantum bits (qubits) constitute the most elementary building-blocks of any quantum technology, where information is stored and processed in the form of quantum superpositions between discrete energy levels. In particular, the fabrication of quantum processors is a key long-term goal that will allow us conducting specific tasks much more efficiently than the most powerful classical computers can do. Motivated by recent experiments in which three addressable spin qubits are defined on a potential single-molecule quantum processor, namely the [Gd(H2O)P5W30O110]12− polyoxometalate, we investigate the decohering effect of magnetic noise on the encoded quantum information. Our state-of-the-art m…
Phase transition of light on complex quantum networks
2012
Recent advances in quantum optics and atomic physics allow for an unprecedented level of control over light-matter interactions, which can be exploited to investigate new physical phenomena. In this work we are interested in the role played by the topology of quantum networks describing coupled optical cavities and local atomic degrees of freedom. In particular, using a mean-field approximation, we study the phase diagram of the Jaynes-Cummings-Hubbard model on complex networks topologies, and we characterize the transition between a Mott-like phase of localized polaritons and a superfluid phase. We found that, for complex topologies, the phase diagram is non-trivial and well defined in the…
Grover’s Search with Faults on Some Marked Elements
2018
Grover’s algorithm is a quantum query algorithm solving the unstructured search problem of size [Formula: see text] using [Formula: see text] queries. It provides a significant speed-up over any classical algorithm [3]. The running time of the algorithm, however, is very sensitive to errors in queries. Multiple authors have analysed the algorithm using different models of query errors and showed the loss of quantum speed-up [2, 6]. We study the behavior of Grover’s algorithm in the model where the search space contains both faulty and non-faulty marked elements. We show that in this setting it is indeed possible to find one of marked elements in [Formula: see text] queries. We also analyze…