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Fragment-based shape signature techniques have proven to be powerful tools for computer-aided drug design. They allow scientists to search for target molecules with some similarity to a known active compound. They do not require reference…

人工智能 · 计算机科学 2022-01-05 Thierry Petit , Randy J. Zauhar

Protein structure prediction can be shown to be an NP-hard problem; the number of conformations grows exponentially with the number of residues. The native conformations of proteins occupy a very small subset of these, hence an exploratory,…

化学物理 · 物理学 2008-02-03 Mehul M. Khimasia , Peter V. Coveney

Specific binding of proteins to DNA is one of the most common ways in which gene expression is controlled. Although general rules for the DNA-protein recognition can be derived, the ambiguous and complex nature of this mechanism precludes a…

生物大分子 · 定量生物学 2007-12-17 E. Moroni , M. Caselle , F. Fogolari

DNA sequence classification requires not only high predictive accuracy but also the ability to uncover latent site interactions, combinatorial regulation, and epistasis-like higher-order dependencies. Although the standard Transformer…

机器学习 · 计算机科学 2026-03-30 Zhixuan Cao , Yishu Xu , Xuang WU

DNA sequencing technology has advanced to a point where storage is becoming the central bottleneck in the acquisition and mining of more data. Large amounts of data are vital for genomics research, and generic compression tools, while…

信息论 · 计算机科学 2016-11-15 Bobbie Chern , Idoia Ochoa , Alexandros Manolakos , Albert No , Kartik Venkat , Tsachy Weissman

The goal of structure-based drug discovery is to find small molecules that bind to a given target protein. Deep learning has been used to generate drug-like molecules with certain cheminformatic properties, but has not yet been applied to…

定量方法 · 定量生物学 2022-01-27 Matthew Ragoza , Tomohide Masuda , David Ryan Koes

We present a Compression Tool, "GenBit Compress", for genetic sequences based on our new proposed "GenBit Compress Algorithm". Our Tool achieves the best compression ratios for Entire Genome (DNA sequences) . Significantly better…

数学软件 · 计算机科学 2010-07-15 P. Raja Rajeswari , Allam Apparo , V. K. Kumar

The main goal of Systems Biology research is to reconstruct biological networks for its topological analysis so that reconstructed networks can be used for the identification of various kinds of disease. The availability of high-throughput…

系统与控制 · 计算机科学 2013-07-02 Khalid Raza , Rajni Jaiswal

Reference-guided DNA sequencing and alignment is an important process in computational molecular biology. The amount of DNA data grows very fast, and many new genomes are waiting to be sequenced while millions of private genomes need to be…

Identification of genes that initiate cell anomalies and cause cancer in humans is among the important fields in the oncology researches. The mutation and development of anomalies in these genes are then transferred to other genes in the…

分子网络 · 定量生物学 2023-03-03 Mostafa Akhavan Safar , Babak Teimourpour , Abbas Nozari-Dalini

Finding repeated patterns or motifs in a time series is an important unsupervised task that has still a number of open issues, starting by the definition of motif. In this paper, we revise the notion of motif support, characterizing it as…

机器学习 · 计算机科学 2016-12-06 Joan Serrà , Aleksandar Matic , Josep Luis Arcos , Alexandros Karatzoglou

Deep neural network (DNN) models have recently obtained state-of-the-art prediction accuracy for the transcription factor binding (TFBS) site classification task. However, it remains unclear how these approaches identify meaningful DNA…

机器学习 · 计算机科学 2016-10-20 Jack Lanchantin , Ritambhara Singh , Beilun Wang , Yanjun Qi

While achieving a compression ratio of 2.0 bits/base, the new algorithm codes non-N bases in fixed length. It dramatically reduces the time of coding and decoding than previous DNA compression algorithms and some universal compression…

信息论 · 计算机科学 2007-07-16 Jie Liu , Sheng Bao , Zhiqiang Jing , Shi Chen

It is a standard exercise in mechanical engineering to infer the external forces and torques on a body from its static shape and known elastic properties. Here we apply this kind of analysis to distorted double-helical DNA in complexes with…

生物大分子 · 定量生物学 2009-11-13 Nils B. Becker , Ralf Everaers

Transcription factor proteins bind specific DNA sequences to control the expression of genes. They contain DNA binding domains which belong to several super-families, each with a specific mechanism of DNA binding. The total number of…

生物大分子 · 定量生物学 2010-07-27 Shalev Itzkovitz , Tsvi Tlusty , Uri Alon

Transcription factors are proteins that regulate the expression of genes by binding to specific genomic regions known as Transcription Factor Binding Sites (TFBSs), typically located in the promoter regions of those genes. Accurate…

机器学习 · 计算机科学 2025-02-04 Nimisha Ghosh , Pratik Dutta , Daniele Santoni

We consider the task of detecting regulatory elements in the human genome directly from raw DNA. Past work has focused on small snippets of DNA, making it difficult to model long-distance dependencies that arise from DNA's 3-dimensional…

基因组学 · 定量生物学 2017-10-04 Ankit Gupta , Alexander M. Rush

We study a fundamental problem in structure-based drug design -- generating molecules that bind to specific protein binding sites. While we have witnessed the great success of deep generative models in drug design, the existing methods are…

生物大分子 · 定量生物学 2022-11-15 Shitong Luo , Jiaqi Guan , Jianzhu Ma , Jian Peng

Synthesis of DNA molecules offers unprecedented advances in storage technology. Yet, the microscopic world in which these molecules reside induces error patterns that are fundamentally different from their digital counterparts. Hence, to…

信息论 · 计算机科学 2017-08-08 Netanel Raviv , Moshe Schwartz , Eitan Yaakobi

We introduce a novel method to screen the promoters of a set of genes with shared biological function, against a precompiled library of motifs, and find those motifs which are statistically over-represented in the gene set. The gene sets…