computationally efficient
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2022 ◽  
Vol 238 ◽  
pp. 111876
Jingyuan Zhang ◽  
Tian Li ◽  
Henrik Ström ◽  
Terese Løvås

2022 ◽  
Vol 14 (1) ◽  
Alan Kerstjens ◽  
Hans De Winter

AbstractGiven an objective function that predicts key properties of a molecule, goal-directed de novo molecular design is a useful tool to identify molecules that maximize or minimize said objective function. Nonetheless, a common drawback of these methods is that they tend to design synthetically unfeasible molecules. In this paper we describe a Lamarckian evolutionary algorithm for de novo drug design (LEADD). LEADD attempts to strike a balance between optimization power, synthetic accessibility of designed molecules and computational efficiency. To increase the likelihood of designing synthetically accessible molecules, LEADD represents molecules as graphs of molecular fragments, and limits the bonds that can be formed between them through knowledge-based pairwise atom type compatibility rules. A reference library of drug-like molecules is used to extract fragments, fragment preferences and compatibility rules. A novel set of genetic operators that enforce these rules in a computationally efficient manner is presented. To sample chemical space more efficiently we also explore a Lamarckian evolutionary mechanism that adapts the reproductive behavior of molecules. LEADD has been compared to both standard virtual screening and a comparable evolutionary algorithm using a standardized benchmark suite and was shown to be able to identify fitter molecules more efficiently. Moreover, the designed molecules are predicted to be easier to synthesize than those designed by other evolutionary algorithms. Graphical Abstract

Lalitha Kandasamy ◽  
Manjula J.

Background: Microwave imaging is one of the emerging non-invasive portable imaging techniques, which uses nonionized radiations to take a detailed view of biological tissues in the microwave frequency range. Brain stroke is an emergency caused by the interruption of the blood supply into parts of brain, leading to the loss of millions of brain cells. Imaging plays a major role in stroke diagnosis for prompt treatment. Objective: This work proposes a computationally efficient algorithm called the GPR algorithm to locate the blood clot with a size of 10 mm in microwave images. Methods: The electromagnetic waves are radiated, and backscattered reflections are received by Antipodal Vivaldi antenna with the parasitic patch (48 mm*21 mm). The received signals are converted to a planar 2D image, and the depth of the blood clot is identified from the B-scan image. The novelty of this work lies in applying the GPR algorithm for the accurate positioning of a blood clot in a multilayered head tissue. Results: The proposed system is effectively demonstrated using a 3D EM simulator and simulated results are verified in a Vector network analyzer (E8363B) with an experimental setup. Conclusion: This an alternative safe imaging modality compared to present imaging systems(CT and MRI)

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