A new set of molecular descriptors [PDF]
Acta Crystallographica Section B Structural Science, 2002 A new set of criteria for quantitative analysis of molecular interactions is proposed, which is based on the conceptions of atomic and molecular Voronoi–Dirichlet polyhedra. It is shown that the calculation of solid angles of ligands and complexes as a whole allows one to estimate screening effects and the probability of forming intra- and intercomplex
O A, Blatova +2 more
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Journal of Cheminformatics, 2009 Background The inverse-QSAR problem seeks to find a new molecular descriptor from which one can recover the structure of a molecule that possess a desired activity or property.
Wong William WL, Burkowski Forbes J
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COMPUTER MODELING AS ONE OF CONTEMPORARY METHODS OF FORECASTING IN PHARMACEUTICAL TECHNOLOGY
Фармация и фармакология (Пятигорск), 2015 The work presents researches devoted to the forecasting of compatibility of additive and drug substances with a method of computer modeling for its use in composition elaboration and technology of transdermal therapeutic systems.
S. O. Losenkova +3 more
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Special Issue on Flexible Molecular Descriptors [PDF]
Molecules, 2004 Molecular indices are characterized by fixed numerical values, which are independent of the physical chemistry property or/and biological activity considered.[...]
Toropov, Andrey A., Castro, Eduardo A.
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Many Molecular Properties from One Kernel in Chemical Space [PDF]
, 2015 We introduce property-independent kernels for machine learning modeling of arbitrarily many molecular properties. The kernels encode molecular structures for training sets of varying size, as well as similarity measures sufficiently diffuse in chemical ...
Ramakrishnan, Raghunathan +1 more
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Quantum Mechanics Calculation of Molybdenum and Tungsten Influence on the CrM-oxide Catalyst Acidity
Hittite Journal of Science and Engineering, 2020 Semi-empirical calculations were employed to understand the effects of introducing promoters such as molybdenum (Mo) and tungsten (W) on chromium (III) oxide catalyst for the dehydrogenation of propane into propylene.
Oyegoke Toyese +3 more
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On Molecular Descriptors of Carbon Nanocones [PDF]
Biomolecules, 2018 Many degree-based topological indices can be obtained from the closed-off M-polynomial of a carbon nanocone. These topological indices are numerical parameters that are associated with a structure and, in combination, determine the properties of the carbon nanocone.
Waqas Nazeer +4 more
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Supplementary Material for Estimation of the volume of distribution of some pharmacologically important compounds from their structural descriptor [PDF]
Journal of the Serbian Chemical Society, 2011 n ...
MOHAMMAD H. FATEMI and ZAHRA GHORBANNEZHAD
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Clustering files of chemical structures using the Szekely-Rizzo generalization of Ward's method [PDF]
, 2009 Ward's method is extensively used for clustering chemical structures represented by 2D fingerprints. This paper compares Ward clusterings of 14 datasets (containing between 278 and 4332 molecules) with those obtained using the Szekely–Rizzo clustering ...
Bureau, R. +3 more
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Spherical harmonics coeffcients for ligand-based virtual screening of cyclooxygenase inhibitors [PDF]
, 2011 Background: Molecular descriptors are essential for many applications in computational chemistry, such as ligand-based similarity searching. Spherical harmonics have previously been suggested as comprehensive descriptors of molecular structure and ...
Angioni, Carlo Federico +7 more
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