Results 31 to 40 of about 74,344 (325)
Investigation on Quantitative Structure-Activity Relationships of 1,3,4 Oxadiazole Derivatives as Potential Telomerase Inhibitors [PDF]
, 2018 The published manuscript is available at EurekaSelect via http://www.eurekaselect.com/164022/article, DOI : 10.2174/1570163815666180724113208. © 2018 Bentham ScienceA series of 1,3,4-oxadiazole derivatives with significant broad-spectrum anticancer ...
Almerico, Anna Maria +2 more
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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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Molecular Vibration-Activity Relationship in the Agonism of Adenosine Receptors [PDF]
Genomics & Informatics, 2013 The molecular vibration-activity relationship in the receptor-ligand interaction of adenosine receptors was investigated by structure similarity, molecular vibration, and hierarchical clustering in a dataset of 46 ligands of adenosine receptors.
Hyun Keun Chee, S. June Oh
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Molecular Shape Descriptors. 1. Three-Dimensional Molecular Shape Descriptor
Zeitschrift für Naturforschung A, 1985 The paper presents and illustrates a method which uses numerical integration of the van der Waals envelope(s) to calculate with desired accuracy the molecular van der Waals volume and the three-dimensional molecular shape descriptor defined as the twin-number [OV(α, β); NOV(β, α), where OV and NOV represent the overlapping and, respectively, the ...
I. Motoc +3 more
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Small Molecular Drug Screening Based on Clinical Therapeutic Effect
Molecules, 2022 Virtual screening can significantly save experimental time and costs for early drug discovery. Drug multi-classification can speed up virtual screening and quickly predict the most likely class for a drug.
Cai Zhong +4 more
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An investigation into inter- and intragenomic variations of graphic genomic signatures [PDF]
, 2015 We provide, on an extensive dataset and using several different distances, confirmation of the hypothesis that CGR patterns are preserved along a genomic DNA sequence, and are different for DNA sequences originating from genomes of different species ...
Karamichalis, Rallis +3 more
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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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QSAR study for carcinogenicity in a large set of organic compounds [PDF]
, 2012 In our continuing efforts to find out acceptable Absorption, Distribution, Metabolization, Elimination and Toxicity (ADMET) properties of organic compounds, we establish linear QSAR models for the carcinogenic potential prediction of 1464 compounds taken
Castro, Eduardo Alberto +3 more
core +2 more sources
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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The Sanskruti index of trees and unicyclic graphs
Open Chemistry, 2019 The Sanskruti index of a graph G is defined as S(G)=∑uv∈E(G)sG(u)sG(v)sG(u)+sG(v)−23,$$\begin{align*}S(G)=\sum_{uv\in{}E(G)}{\left(\frac{s_G(u)s_G(v)}{s_G(u)+s_G(v)-2}\right)}^3, \end{align*}$$where sG(u) is the sum of the degrees of the neighbors of a ...
Deng Fei +6 more
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