A recurrent scheme for finding the quasiclassical solutions of the onedimensional equation got by the separation of variables from the Schrödinger equation in prolate spheroidal coordinates has been elaborated. By means of this scheme, WKB expansion quasiclassical two-Coulomb-centre wave functions at large distances between the fixed positive charges (nuclei) have been constructed for the entir...

This study has provided a rational approach for the development of new 3,4-dihydro-2H-benzo[1,4]oxazine derivatives as potential 5-HT6 antagonists. The descriptors identified in CP-MLR analysis have highlighted the role of atomic van der Waals volume in terms of BEHv6, path/walk ratio 3 and 4Randic shape index (PW3 and PW4), number of rotatable bonds (RBN) and superpendentic index (SPI) to expl...

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 classifica...

ToxCastTM project, phases I and II, is testing a combined total of 960 unique chemicals with more than 650 high-throughput assays. The aim of this database is to use advanced science tools to help understand how human body processes are impacted by exposures to chemicals and helps determine which exposures are most likely to lead to adverse health effects. To better serve this goal and to allow...

Computational prediction of the interaction between drugs and targets is a standing challenge in the field of drug discovery. A number of rather accurate predictions were reported for various binary drug-target benchmark datasets. However, a notable drawback of a binary representation of interaction data is that missing endpoints for non-interacting drug-target pairs are not differentiated from...

[1] T. I. Netzeva et al. , ATLA, 33, 1 (2005) [2] J. Jaworska et al. ,ATLA, 33, 445 (2005) [3] N. Nikolova-Jeliazkova,ATLA, 33, 461(2005) [4] H. Fröhlich, J.K. Wegner, F. Sieker,A. Zell, Quant. Struct.-Act. Relat., 25, 317 (2006) [5] J. Huuskonen, Eur. J. Med. Chem., 35, 1081 (2000) Each molecule is encoded as a vector of molecular descriptors (40 descriptors taken from JOELib2) which makes it ...

This paper examines the theoretical rationales and practical aspects of task-based language teaching (TBLT) with particular reference to research findings in EFL/ESL contexts. The definitional scope of the term ‘task’, polarizations in terms of task vs. non-task, and its relation to different language teaching approaches have engendered conceptual and methodological ambiguities.  Moreover, fact...