Computer-Assisted Design of Complex Organic Syntheses

Science ◽  
1969 ◽  
Vol 166 (3902) ◽  
pp. 178-192 ◽  
Author(s):  
E. J. Corey ◽  
W. T. Wipke
Keyword(s):  
Computer Assisted ◽  
Organic Syntheses ◽  
Computer Assisted Design ◽  
Complex Organic

Computational Approaches for the Design of Mosquito Repellent Chemicals

2020 ◽  
Vol 27 (1) ◽  
pp. 32-41 ◽  
Author(s):  
Subhash C. Basak ◽  
Apurba K. Bhattacharjee
Keyword(s):  
Computational Design ◽  
Quantitative Structure Activity Relationship ◽  
Computer Assisted ◽  
Quantitative Structure ◽  
Mosquito Repellent ◽  
Computational Approaches ◽  
Qsar Studies ◽  
Computer Assisted Design ◽  
Structure Activity ◽  
Mosquito Repellents

Background: In view of many current mosquito-borne diseases there is a need for the design of novel repellents. Objective: The objective of this article is to review the results of the researches carried out by the authors in the computer-assisted design of novel mosquito repellents. Methods: Two methods in the computational design of repellents have been discussed: a) Quantitative Structure Activity Relationship (QSAR) studies from a set of repellents structurally related to DEET using computed mathematical descriptors, and b) Pharmacophore based modeling for design and discovery of novel repellent compounds including virtual screening of compound databases and synthesis of novel analogues. Results: Effective QSARs could be developed using mathematical structural descriptors. The pharmacophore based method is an effective tool for the discovery of new repellent molecules. Conclusion: Results reviewed in this article show that both QSAR and pharmacophore based methods can be used to design novel repellent molecules.

Valence states of atoms and their conversions

1984 ◽  
Vol 49 (5) ◽  
pp. 1247-1261 ◽  
Author(s):  
Jaroslav Koča ◽  
Milan Kratochvíl ◽  
Milan Kunz ◽  
Vladimír Kvasnička
Keyword(s):  
Chemical Reactions ◽  
Computer Assisted ◽  
Efficient Tool ◽  
Common Features ◽  
Systematic Application ◽  
Organic Syntheses ◽  
Valence States ◽  
Algebraic Formalism

The algebraic formalism for the description of valence states of atoms and their interconversions is elaborated. It offers a possibility to construct and trace mechanistic paths of chemical reactions, the problem of which is of great importance in computer-assisted organic syntheses. Its systematic application gives exhaustive lists of possible mechanistic paths, and furthermore, very efficient tool to classify chemical reactions and look for their common features.

Is computer-assisted design and manufacturing technology useful in the surgical management of trigonocephaly?

2021 ◽  
Author(s):  
C.H.A.U.V.E.L.-P.I.C.A.R.D. Julie ◽  
B.E.U.R.I.A.T. Pierre-Aurélien ◽  
D.A.U.R.A.D.E. Mathieu ◽  
S.Z.A.T.H.M.A.R.I. Alexandru ◽  
M.O.T.T.O.L.E.S.E. Carmine ◽  
...  
Keyword(s):  
Surgical Management ◽  
Manufacturing Technology ◽  
Computer Assisted ◽  
Computer Assisted Design ◽  
Design And Manufacturing

Computer-assisted design of novel 1,4-dihydropyridine calcium channel blockers

2013 ◽  
Vol 40 (12) ◽  
pp. 959-965 ◽  
Author(s):  
Estella G. da Mota ◽  
Daniel G. Silva ◽  
Maria C. Guimarães ◽  
Elaine F.F. da Cunha ◽  
Matheus P. Freitas
Keyword(s):  
Calcium Channel ◽  
Calcium Channel Blockers ◽  
Computer Assisted ◽  
Channel Blockers ◽  
Computer Assisted Design

Computer-assisted design for paracetamol masking bitter taste prodrugs

2011 ◽  
Vol 18 (1) ◽  
pp. 103-114 ◽  
Author(s):  
Hatem Hejaz ◽  
Rafik Karaman ◽  
Mustafa Khamis
Keyword(s):  
Bitter Taste ◽  
Computer Assisted ◽  
Computer Assisted Design

HIV vaccine development by computer assisted design: the GAIA vaccine

Vaccine ◽  
2005 ◽  
Vol 23 (17-18) ◽  
pp. 2136-2148 ◽  
Author(s):  
A DEGROOT ◽  
L MARCON ◽  
E BISHOP ◽  
D RIVERA ◽  
M KUTZLER ◽  
...  
Keyword(s):  
Vaccine Development ◽  
Hiv Vaccine ◽  
Computer Assisted ◽  
Computer Assisted Design
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