Description of several chemical structure file formats used by computer programs developed at Molecular Design Limited

1992 ◽  
Vol 32 (3) ◽  
pp. 244-255 ◽  
Author(s):  
Arthur Dalby ◽  
James G. Nourse ◽  
W. Douglas Hounshell ◽  
Ann K. I. Gushurst ◽  
David L. Grier ◽  
...  
Keyword(s):  
Chemical Structure ◽  
Molecular Design ◽  
Computer Programs ◽  
File Formats ◽  
Structure File

Molecular Design of a Speciality Polyester for Potential Use as a Fast-Absorbable Monofilament Surgical Suture

2012 ◽  
Vol 506 ◽  
pp. 53-56
Author(s):  
P. Sansurin ◽  
K. Buakem ◽  
W. Kalaithong ◽  
Robert Molloy ◽  
J. Siripitayananon
Keyword(s):  
Chemical Structure ◽  
Molecular Design ◽  
Strength Loss ◽  
Molecular Engineering ◽  
Molecular Architecture ◽  
Monofilament Suture ◽  
Surgical Suture ◽  
Synthesis And Processing ◽  
Processing Steps ◽  
Potential Use

This paper describes the molecular design of a speciality polyester for use as a fast-absorbable monofilament surgical suture. In the surgical context, fast-absorbable means tensile strength loss within a period of 10-14 days, the minimum period required for secure wound approximation, after which the suture gradually loses its mass integrity leading to complete mass loss within 2-3 months. In order to be fast-absorbable, it is necessary that the main monomer used in synthesizing the polymer is glycolide since the polymer repeating unit, -OCH2CO-, is the chemical structure which hydrolyses the most rapidly in the human body. However, glycolide alone would give a monofilament suture fibre which would be too stiff and unwieldy for practical purposes and so it needs to be copolymerised with other cyclic ester monomers such as L-lactide and caprolactone to modify its mechanical properties. In this way, a monofilament fibre can be obtained which has an appropriate balance of hydrolysability and flexibility. Thus, this work enters the realm of molecular engineering insofar that it involves the strict control of both the chemical and physical microstructure of the polymer during the synthesis and processing steps respectively. This paper will describe how this controlled molecular architecture can be achieved and some preliminary results will be presented.

The Shell Chemical Structure File System

1974 ◽  
Vol 14 (4) ◽  
pp. 166-170
Author(s):  
F. G. Stockton ◽  
R. L. Merritt
Keyword(s):  
Chemical Structure ◽  
File System ◽  
Shell Chemical ◽  
Structure File

scholarly journals BRADSHAW: a system for automated molecular design

2019 ◽  
Vol 34 (7) ◽  
pp. 747-765 ◽  
Author(s):  
Darren V. S. Green ◽  
Stephen Pickett ◽  
Chris Luscombe ◽  
Stefan Senger ◽  
David Marcus ◽  
...  
Keyword(s):  
Experimental Design ◽  
Chemical Structure ◽  
Large Scale ◽  
Best Practice ◽  
Molecular Design ◽  
Machine Learning Algorithms ◽  
Structure Generation ◽  
Critical Requirement ◽  
New Algorithms ◽  
Modern Machine

Abstract This paper introduces BRADSHAW (Biological Response Analysis and Design System using an Heterogenous, Automated Workflow), a system for automated molecular design which integrates methods for chemical structure generation, experimental design, active learning and cheminformatics tools. The simple user interface is designed to facilitate access to large scale automated design whilst minimising software development required to introduce new algorithms, a critical requirement in what is a very fast moving field. The system embodies a philosophy of automation, best practice, experimental design and the use of both traditional cheminformatics and modern machine learning algorithms.

scholarly journals Chemical Structure Indices in In Silico Molecular Design

2008 ◽  
Vol 76 (2) ◽  
pp. 101-132 ◽  
Author(s):  
Yenamandra Prabhakar
Keyword(s):  
In Silico ◽  
Chemical Structure ◽  
Molecular Design ◽  
Structure Indices

Inelastic Electron-Matter Interactions

1978 ◽  
Vol 36 (3) ◽  
pp. 259-267
Author(s):  
J. Silcox
Keyword(s):  
Electron Microscope ◽  
Energy Loss ◽  
Chemical Structure ◽  
Inelastic Electron ◽  
Primary Concern ◽  
Unique Probe ◽  
Introductory Paper ◽  
Elastic Processes ◽  
Experimental Level ◽  
Inelastic Processes

In this introductory paper, my primary concern will be in identifying and outlining the various types of inelastic processes resulting from the interaction of electrons with matter. Elastic processes are understood reasonably well at the present experimental level and can be regarded as giving information on spatial arrangements. We need not consider them here. Inelastic processes do contain information of considerable value which reflect the electronic and chemical structure of the sample. In combination with the spatial resolution of the electron microscope, a unique probe of materials is finally emerging (Hillier 1943, Watanabe 1955, Castaing and Henri 1962, Crewe 1966, Wittry, Ferrier and Cosslett 1969, Isaacson and Johnson 1975, Egerton, Rossouw and Whelan 1976, Kokubo and Iwatsuki 1976, Colliex, Cosslett, Leapman and Trebbia 1977). We first review some scattering terminology by way of background and to identify some of the more interesting and significant features of energy loss electrons and then go on to discuss examples of studies of the type of phenomena encountered. Finally we will comment on some of the experimental factors encountered.

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