Anti-HIV Activity of HEPT, TIBO, and Cyclic Urea Derivatives:  Structure−Property Studies, Focused Combinatorial Library Generation, and Hits Selection Using Substructural Molecular Fragments Method

2003 ◽  
Vol 43 (5) ◽  
pp. 1703-1719 ◽  
Author(s):  
V. P. Solov'ev ◽  
A. Varnek
Keyword(s):  
Combinatorial Library ◽  
Structure Property ◽  
Molecular Fragments ◽  
Urea Derivatives ◽  
Anti Hiv

scholarly journals Design, synthesis, and anti-HIV-1 activity of 1-aromatic methyl-substituted 3-(3,5-dimethylbenzyl)uracil and N-3,5-dimethylbenzyl-substituted urea derivatives

2015 ◽  
Vol 24 (1) ◽  
pp. 3-18 ◽  
Author(s):  
Norikazu Sakakibara ◽  
Masanori Baba ◽  
Mika Okamoto ◽  
Masaaki Toyama ◽  
Yosuke Demizu ◽  
...  
Keyword(s):  
Urea Derivatives ◽  
Design Synthesis ◽  
Anti Hiv ◽  
Hiv 1 ◽  
Substituted Urea

Using Non-linear Regression to Predict Bioresponse in a Combinatorial Library of Biodegradable Polymers

2003 ◽  
Vol 804 ◽  
Author(s):  
Jack R. Smith ◽  
Doyle Knight ◽  
Joachim Kohn ◽  
Khaled Rasheed ◽  
Norbert Weber ◽  
...  
Keyword(s):  
Biodegradable Polymers ◽  
Biomedical Applications ◽  
Combinatorial Library ◽  
Experimental Testing ◽  
Empirical Method ◽  
Structure Property ◽  
Human Fibrinogen ◽  
Materials Development ◽  
Experimental Variation ◽  
Normal Human

ABSTRACTWe have developed an empirical method to model bioresponse to the surfaces of biodegradable polymers in a combinatorial library using Artificial Neural Networks (ANN) in conjunction with molecular modeling and machine learning methodology. We validated the procedure by modeling human fibrinogen adsorption to 22 structurally distinct polymers. Subsequently, the method was used to model the more complicated phenomena of rat lung fibroblast and normal human fetal foreskin fibroblast proliferation in the presence of 24 and 44 different polymers, respectively. In each case, the root mean square (rms) percent error of the prediction was substantially less than the experimental variation, showing that the models can distinguish high and low performing polymers based on structure/property information. Using this method to screen candidate materials in terms of specific bioresponse prior to extensive experimental testing will greatly facilitate materials development for biomedical applications.

scholarly journals Chemical Graph Theory for Property Modeling in QSAR and QSPR—Charming QSAR & QSPR

Mathematics ◽  
2020 ◽  
Vol 9 (1) ◽  
pp. 60
Author(s):  
Paulo C. S. Costa ◽  
Joel S. Evangelista ◽  
Igor Leal ◽  
Paulo C. M. L. Miranda
Keyword(s):  
Graph Theory ◽  
Learning Strategies ◽  
Molecular Graph ◽  
Three Dimensional ◽  
Chemical Compounds ◽  
Biological Properties ◽  
Theory Approach ◽  
Quantitative Structure ◽  
Structure Property ◽  
Molecular Fragments

Quantitative structure-activity relationship (QSAR) and Quantitative structure-property relationship (QSPR) are mathematical models for the prediction of the chemical, physical or biological properties of chemical compounds. Usually, they are based on structural (grounded on fragment contribution) or calculated (centered on QSAR three-dimensional (QSAR-3D) or chemical descriptors) parameters. Hereby, we describe a Graph Theory approach for generating and mining molecular fragments to be used in QSAR or QSPR modeling based exclusively on fragment contributions. Merging of Molecular Graph Theory, Simplified Molecular Input Line Entry Specification (SMILES) notation, and the connection table data allows a precise way to differentiate and count the molecular fragments. Machine learning strategies generated models with outstanding root mean square error (RMSE) and R2 values. We also present the software Charming QSAR & QSPR, written in Python, for the property prediction of chemical compounds while using this approach.

Structure-property relations of liquid crystalline polymers

1987 ◽  
Vol 45 ◽  
pp. 460-463
Author(s):  
Linda C. Sawyer
Keyword(s):  
Solid State ◽  
Liquid Crystalline ◽  
Structural Model ◽  
Crystalline Polymer ◽  
Liquid Crystalline Polymers ◽  
Mechanical Anisotropy ◽  
Structure Property ◽  
Preparation Methods ◽  
Crystalline Polymers ◽  
Extended Chain

Recent liquid crystalline polymer (LCP) research has sought to define structure-property relationships of these complex new materials. The two major types of LCPs, thermotropic and lyotropic LCPs, both exhibit effects of process history on the microstructure frozen into the solid state. The high mechanical anisotropy of the molecules favors formation of complex structures. Microscopy has been used to develop an understanding of these microstructures and to describe them in a fundamental structural model. Preparation methods used include microtomy, etching, fracture and sonication for study by optical and electron microscopy techniques, which have been described for polymers. The model accounts for the macrostructures and microstructures observed in highly oriented fibers and films.Rod-like liquid crystalline polymers produce oriented materials because they have extended chain structures in the solid state. These polymers have found application as high modulus fibers and films with unique properties due to the formation of ordered solutions (lyotropic) or melts (thermotropic) which transform easily into highly oriented, extended chain structures in the solid state.

Structure-property relationships of PE/PP sandwiched films

1987 ◽  
Vol 45 ◽  
pp. 454-455
Author(s):  
J. Petermann ◽  
G. Broza ◽  
U. Rieck ◽  
A. Jaballah ◽  
A. Kawaguchi
Keyword(s):  
Mechanical Tests ◽  
Polymer Materials ◽  
Ionic Crystals ◽  
Structure Property ◽  
Polymer Systems ◽  
Structure Property Relationships ◽  
Oriented Films ◽  
Materials Used ◽  
Polymer Laminates ◽  
Heated Glass

Oriented overgrowth of polymer materials onto ionic crystals is well known and recently it was demonstrated that this epitaxial crystallisation can also occur in polymer/polymer systems, under certain conditions. The morphologies and the resulting physical properties of such systems will be presented, especially the influence of epitaxial interfaces on the adhesion of polymer laminates and the mechanical properties of epitaxially crystallized sandwiched layers.Materials used were polyethylene, PE, Lupolen 6021 DX (HDPE) and 1810 D (LDPE) from BASF AG; polypropylene, PP, (PPN) provided by Höchst AG and polybutene-1, PB-1, Vestolen BT from Chemische Werke Hüls. Thin oriented films were prepared according to the method of Petermann and Gohil, by winding up two different polymer films from two separately heated glass-plates simultaneously with the help of a motor driven cylinder. One double layer was used for TEM investigations, while about 1000 sandwiched layers were taken for mechanical tests.

Sign in / Sign up

Export Citation Format

Share Document