Indexing Methods for Similarity Searching

Eighth Mexican International Conference on Current Trends in Computer Science (ENC 2007) ◽

10.1109/enc.2007.4351415 ◽

2007 ◽

Author(s):

Hanan Samet

Keyword(s):

Similarity Searching ◽

Indexing Methods

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Medicinal Chemistry Database GDBMedChem

10.26434/chemrxiv.7770809.v1 ◽

2019 ◽

Author(s):

Mahendra Awale ◽

Finton Sirockin ◽

Nikolaus Stiefl ◽

Jean-Louis Reymond

Keyword(s):

Small Molecules ◽

Natural Product ◽

Medicinal Chemistry ◽

3D Visualization ◽

Molecular Size ◽

Similarity Searching ◽

Complex Molecules ◽

Synthetic Accessibility ◽

Simple Chemical ◽

Reduced Complexity

<div>The generated database GDB17 enumerates 166.4 billion possible molecules up to 17 atoms of C, N, O, S and halogens following simple chemical stability and synthetic feasibility rules, however medicinal chemistry criteria are not taken into account. Here we applied rules inspired by medicinal chemistry to exclude problematic functional groups and complex molecules from GDB17, and sampled the resulting subset evenly across molecular size, stereochemistry and polarity to form GDBMedChem as a compact collection of 10 million small molecules.</div><div><br></div><div>This collection has reduced complexity and better synthetic accessibility than the entire GDB17 but retains higher sp 3 - carbon fraction and natural product likeness scores compared to known drugs. GDBMedChem molecules are more diverse and very different from known molecules in terms of substructures and represent an unprecedented source of diversity for drug design. GDBMedChem is available for 3D-visualization, similarity searching and for download at http://gdb.unibe.ch.</div>

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A Similarity Searching System for Biological Phenotype Images Using Deep Convolutional Encoder-decoder Architecture

Current Bioinformatics ◽

10.2174/1574893614666190204150109 ◽

2019 ◽

Vol 14 (7) ◽

pp. 628-639 ◽

Cited By ~ 10

Author(s):

Bizhi Wu ◽

Hangxiao Zhang ◽

Limei Lin ◽

Huiyuan Wang ◽

Yubang Gao ◽

...

Keyword(s):

Neural Network ◽

Retrieval System ◽

Sequence Similarity ◽

Local Alignment ◽

Similarity Searching ◽

Loss Of Function ◽

Biological Images ◽

The Neural Network ◽

Convolutional Autoencoder ◽

Biological Phenotype

Background: The BLAST (Basic Local Alignment Search Tool) algorithm has been widely used for sequence similarity searching. Analogously, the public phenotype images must be efficiently retrieved using biological images as queries and identify the phenotype with high similarity. Due to the accumulation of genotype-phenotype-mapping data, a system of searching for similar phenotypes is not available due to the bottleneck of image processing. Objective: In this study, we focus on the identification of similar query phenotypic images by searching the biological phenotype database, including information about loss-of-function and gain-of-function. Methods: We propose a deep convolutional autoencoder architecture to segment the biological phenotypic images and develop a phenotype retrieval system to enable a better understanding of genotype–phenotype correlation. Results: This study shows how deep convolutional autoencoder architecture can be trained on images from biological phenotypes to achieve state-of-the-art performance in a phenotypic images retrieval system. Conclusion: Taken together, the phenotype analysis system can provide further information on the correlation between genotype and phenotype. Additionally, it is obvious that the neural network model of image segmentation and the phenotype retrieval system is equally suitable for any species, which has enough phenotype images to train the neural network.

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