Using an Adjoint Approach to Eliminate Mesh Sensitivities in Computational Design

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.

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Molecular Design of Peptide-Fc Fusion Drugs

Current Drug Metabolism ◽

10.2174/1389200219666180821095355 ◽

2019 ◽

Vol 20 (3) ◽

pp. 203-208 ◽

Cited By ~ 3

Author(s):

Lin Ning ◽

Bifang He ◽

Peng Zhou ◽

Ratmir Derda ◽

Jian Huang

Keyword(s):

Rational Design ◽

Molecular Design ◽

Computational Design ◽

Fusion Technology ◽

Computational Tools ◽

Open Questions ◽

Biological Therapeutics ◽

Key Steps ◽

Computational Resources ◽

Tools And Methods

Background:Peptide-Fc fusion drugs, also known as peptibodies, are a category of biological therapeutics in which the Fc region of an antibody is genetically fused to a peptide of interest. However, to develop such kind of drugs is laborious and expensive. Rational design is urgently needed.Methods:We summarized the key steps in peptide-Fc fusion technology and stressed the main computational resources, tools, and methods that had been used in the rational design of peptide-Fc fusion drugs. We also raised open questions about the computer-aided molecular design of peptide-Fc.Results:The design of peptibody consists of four steps. First, identify peptide leads from native ligands, biopanning, and computational design or prediction. Second, select the proper Fc region from different classes or subclasses of immunoglobulin. Third, fuse the peptide leads and Fc together properly. At last, evaluate the immunogenicity of the constructs. At each step, there are quite a few useful resources and computational tools.Conclusion:Reviewing the molecular design of peptibody will certainly help make the transition from peptide leads to drugs on the market quicker and cheaper.

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Computational Design of Centralized HIV-1 Genes

Current HIV Research ◽

10.2174/157016210794088263 ◽

2010 ◽

Vol 8 (8) ◽

pp. 613-621 ◽

Cited By ~ 17

Author(s):

Miguel Arenas ◽

David Posada

Keyword(s):

Computational Design ◽

Hiv 1

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