Preparation of ATS Drugs 3D Molecular Structure for 3D Moment Invariants-Based Molecular Descriptors

2018 ◽  
pp. 252-261
Author(s):  
Satrya Fajri Pratama ◽  
Azah Kamilah Muda ◽  
Yun-Huoy Choo ◽  
Ajith Abraham
Keyword(s):  
Molecular Structure ◽  
Molecular Descriptors ◽  
Moment Invariants ◽  
3D Molecular Structure

ChemInform Abstract: Characterization of the 3D Molecular Structure

ChemInform ◽  
2010 ◽  
Vol 28 (34) ◽  
pp. no-no
Author(s):  
M. RANDIC ◽  
M. RAZINGER
Keyword(s):  
Molecular Structure ◽  
Abstract Characterization ◽  
3D Molecular Structure

To what degree does handling concrete molecular models promote the ability to translate and coordinate between 2D and 3D molecular structure representations? A case study with Algerian students

2016 ◽  
Vol 17 (4) ◽  
pp. 862-877 ◽  
Author(s):  
Boukhechem Mohamed-Salah ◽  
Dumon Alain
Keyword(s):  
Molecular Structure ◽  
Undergraduate Students ◽  
Bachelor's Degree ◽  
Molecular Structures ◽  
Molecular Models ◽  
Physical Sciences ◽  
Pencil And Paper ◽  
3D Molecular Structure ◽  
2D And 3D ◽  
Concrete Model

This study aims to assess whether the handling of concrete ball-and-stick molecular models promotes translation between diagrammatic representations and a concrete model (orvice versa) and the coordination of the different types of structural representations of a given molecular structure. Forty-one Algerian undergraduate students were requested to answer a pencil and paper questionnaire at the end of their training for a bachelor's degree in physical sciences to test their abilities to translate from Dash-Wedge or Newman representations to 3D ball-and-stick models (andvice versa) of two molecular structures and from one concrete 3D model to the Fischer projection of the molecule. Our results show that concrete molecular models have the potential to be an effective spatial tool to promote visualization, orientation and rotation abilities. However, the handling of the concrete model did not have the same impact on all students and this effectiveness in promoting the spatial abilities required to translate and coordinate between representations was dependent on the representations: it was greater for Dash-Wedge diagrams than for Newman, and was non-existent for the Fischer projection. An implication of our research is that it may be necessary to work with a model over an extensive period of time to improve the mechanisms by which one translates between various representations when the conventions of these representations are varied in nature.

Characterization of 3D molecular structure

2000 ◽  
Vol 319 (5-6) ◽  
pp. 713-718 ◽  
Author(s):  
Ernesto Estrada
Keyword(s):  
Molecular Structure ◽  
3D Molecular Structure

JSmol and the Next-Generation Web-Based Representation of 3D Molecular Structure as Applied toProteopedia

2013 ◽  
Vol 53 (3-4) ◽  
pp. 207-216 ◽  
Author(s):  
Robert M. Hanson ◽  
Jaime Prilusky ◽  
Zhou Renjian ◽  
Takanori Nakane ◽  
Joel L. Sussman
Keyword(s):  
Molecular Structure ◽  
Next Generation ◽  
Web Based ◽  
3D Molecular Structure
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