Pushing the accuracy limit of shape complementarity for protein-protein docking.

Abstract:

BACKGROUND:Protein-protein docking is a valuable computational approach for investigating protein-protein interactions. Shape complementarity is the most basic component of a scoring function and plays an important role in protein-protein docking. Despite significant progresses, shape representation remains an open question in the development of protein-protein docking algorithms, especially for grid-based docking approaches. RESULTS:We have proposed a new pairwise shape-based scoring function (LSC) for protein-protein docking which adopts an exponential form to take into account long-range interactions between protein atoms. The LSC scoring function was incorporated into our FFT-based docking program and evaluated for both bound and unbound docking on the protein docking benchmark 4.0. It was shown that our LSC achieved a significantly better performance than four other similar docking methods, ZDOCK 2.1, MolFit/G, GRAMM, and FTDock/G, in both success rate and number of hits. When considering the top 10 predictions, LSC obtained a success rate of 51.71% and 6.82% for bound and unbound docking, respectively, compared to 42.61% and 4.55% for the second-best program ZDOCK 2.1. LSC also yielded an average of 8.38 and 3.94 hits per complex in the top 1000 predictions for bound and unbound docking, respectively, followed by 6.38 and 2.96 hits for the second-best ZDOCK 2.1. CONCLUSIONS:The present LSC method will not only provide an initial-stage docking approach for post-docking processes but also have a general implementation for accurate representation of other energy terms on grids in protein-protein docking. The software has been implemented in our HDOCK web server at http://hdock.phys.hust.edu.cn/.

journal_name

BMC Bioinformatics

journal_title

BMC bioinformatics

authors

Yan Y,Huang SY

doi

10.1186/s12859-019-3270-y

subject

Has Abstract

pub_date

2019-12-24 00:00:00

pages

696

issue

Suppl 25

issn

1471-2105

pii

10.1186/s12859-019-3270-y

journal_volume

20

pub_type

杂志文章
  • Learning by aggregating experts and filtering novices: a solution to crowdsourcing problems in bioinformatics.

    abstract:BACKGROUND:In many biomedical applications, there is a need for developing classification models based on noisy annotations. Recently, various methods addressed this scenario by relaying on unreliable annotations obtained from multiple sources. RESULTS:We proposed a probabilistic classification algorithm based on labe...

    journal_title:BMC bioinformatics

    pub_type: 杂志文章

    doi:10.1186/1471-2105-14-S12-S5

    authors: Zhang P,Cao W,Obradovic Z

    更新日期:2013-01-01 00:00:00

  • GO2MSIG, an automated GO based multi-species gene set generator for gene set enrichment analysis.

    abstract:BACKGROUND:Despite the widespread use of high throughput expression platforms and the availability of a desktop implementation of Gene Set Enrichment Analysis (GSEA) that enables non-experts to perform gene set based analyses, the availability of the necessary precompiled gene sets is rare for species other than human....

    journal_title:BMC bioinformatics

    pub_type: 杂志文章

    doi:10.1186/1471-2105-15-146

    authors: Powell JA

    更新日期:2014-05-17 00:00:00

  • Analysis and prediction of antibacterial peptides.

    abstract:BACKGROUND:Antibacterial peptides are important components of the innate immune system, used by the host to protect itself from different types of pathogenic bacteria. Over the last few decades, the search for new drugs and drug targets has prompted an interest in these antibacterial peptides. We analyzed 486 antibacte...

    journal_title:BMC bioinformatics

    pub_type: 杂志文章

    doi:10.1186/1471-2105-8-263

    authors: Lata S,Sharma BK,Raghava GP

    更新日期:2007-07-23 00:00:00

  • ChemEx: information extraction system for chemical data curation.

    abstract:BACKGROUND:Manual chemical data curation from publications is error-prone, time consuming, and hard to maintain up-to-date data sets. Automatic information extraction can be used as a tool to reduce these problems. Since chemical structures usually described in images, information extraction needs to combine structure ...

    journal_title:BMC bioinformatics

    pub_type: 杂志文章

    doi:10.1186/1471-2105-13-S17-S9

    authors: Tharatipyakul A,Numnark S,Wichadakul D,Ingsriswang S

    更新日期:2012-01-01 00:00:00

  • Enrichment of homologs in insignificant BLAST hits by co-complex network alignment.

    abstract:BACKGROUND:Homology is a crucial concept in comparative genomics. The algorithm probably most widely used for homology detection in comparative genomics, is BLAST. Usually a stringent score cutoff is applied to distinguish putative homologs from possible false positive hits. As a consequence, some BLAST hits are discar...

    journal_title:BMC bioinformatics

    pub_type: 杂志文章

    doi:10.1186/1471-2105-11-86

    authors: Fokkens L,Botelho SM,Boekhorst J,Snel B

    更新日期:2010-02-12 00:00:00

  • mRNA:guanine-N7 cap methyltransferases: identification of novel members of the family, evolutionary analysis, homology modeling, and analysis of sequence-structure-function relationships.

    abstract:BACKGROUND:The 5'-terminal cap structure plays an important role in many aspects of mRNA metabolism. Capping enzymes encoded by viruses and pathogenic fungi are attractive targets for specific inhibitors. There is a large body of experimental data on viral and cellular methyltransferases (MTases) that carry out guanine...

    journal_title:BMC bioinformatics

    pub_type: 杂志文章

    doi:10.1186/1471-2105-2-2

    authors: Bujnicki JM,Feder M,Radlinska M,Rychlewski L

    更新日期:2001-01-01 00:00:00

  • A novel similarity-measure for the analysis of genetic data in complex phenotypes.

    abstract:BACKGROUND:Recent technological advances in DNA sequencing and genotyping have led to the accumulation of a remarkable quantity of data on genetic polymorphisms. However, the development of new statistical and computational tools for effective processing of these data has not been equally as fast. In particular, Machin...

    journal_title:BMC bioinformatics

    pub_type: 杂志文章

    doi:10.1186/1471-2105-10-S6-S24

    authors: Lagani V,Montesanto A,Di Cianni F,Moreno V,Landi S,Conforti D,Rose G,Passarino G

    更新日期:2009-06-16 00:00:00

  • MicroSyn: a user friendly tool for detection of microsynteny in a gene family.

    abstract:BACKGROUND:The traditional phylogeny analysis within gene family is mainly based on DNA or amino acid sequence homologies. However, these phylogenetic tree analyses are not suitable for those "non-traditional" gene families like microRNA with very short sequences. For the normal protein-coding gene families, low bootst...

    journal_title:BMC bioinformatics

    pub_type: 杂志文章

    doi:10.1186/1471-2105-12-79

    authors: Cai B,Yang X,Tuskan GA,Cheng ZM

    更新日期:2011-03-18 00:00:00

  • TreeToReads - a pipeline for simulating raw reads from phylogenies.

    abstract:BACKGROUND:Using phylogenomic analysis tools for tracking pathogens has become standard practice in academia, public health agencies, and large industries. Using the same raw read genomic data as input, there are several different approaches being used to infer phylogenetic tree. These include many different SNP pipeli...

    journal_title:BMC bioinformatics

    pub_type: 杂志文章

    doi:10.1186/s12859-017-1592-1

    authors: McTavish EJ,Pettengill J,Davis S,Rand H,Strain E,Allard M,Timme RE

    更新日期:2017-03-20 00:00:00

  • 3off2: A network reconstruction algorithm based on 2-point and 3-point information statistics.

    abstract:BACKGROUND:The reconstruction of reliable graphical models from observational data is important in bioinformatics and other computational fields applying network reconstruction methods to large, yet finite datasets. The main network reconstruction approaches are either based on Bayesian scores, which enable the ranking...

    journal_title:BMC bioinformatics

    pub_type: 杂志文章

    doi:10.1186/s12859-015-0856-x

    authors: Affeldt S,Verny L,Isambert H

    更新日期:2016-01-20 00:00:00

  • Model based analysis of real-time PCR data from DNA binding dye protocols.

    abstract:BACKGROUND:Reverse transcription followed by real-time PCR is widely used for quantification of specific mRNA, and with the use of double-stranded DNA binding dyes it is becoming a standard for microarray data validation. Despite the kinetic information generated by real-time PCR, most popular analysis methods assume c...

    journal_title:BMC bioinformatics

    pub_type: 杂志文章

    doi:10.1186/1471-2105-8-85

    authors: Alvarez MJ,Vila-Ortiz GJ,Salibe MC,Podhajcer OL,Pitossi FJ

    更新日期:2007-03-09 00:00:00

  • Extracting predictors for lung adenocarcinoma based on Granger causality test and stepwise character selection.

    abstract:BACKGROUND:Lung adenocarcinoma is the most common type of lung cancer, with high mortality worldwide. Its occurrence and development were thoroughly studied by high-throughput expression microarray, which produced abundant data on gene expression, DNA methylation, and miRNA quantification. However, the hub genes, which...

    journal_title:BMC bioinformatics

    pub_type: 杂志文章

    doi:10.1186/s12859-019-2739-z

    authors: Fan X,Wang Y,Tang XQ

    更新日期:2019-05-01 00:00:00

  • 'Unite and conquer': enhanced prediction of protein subcellular localization by integrating multiple specialized tools.

    abstract:BACKGROUND:Knowing the subcellular location of proteins provides clues to their function as well as the interconnectivity of biological processes. Dozens of tools are available for predicting protein location in the eukaryotic cell. Each tool performs well on certain data sets, but their predictions often disagree for ...

    journal_title:BMC bioinformatics

    pub_type: 杂志文章

    doi:10.1186/1471-2105-8-420

    authors: Shen YQ,Burger G

    更新日期:2007-10-29 00:00:00

  • An automatic method to calculate heart rate from zebrafish larval cardiac videos.

    abstract:BACKGROUND:Zebrafish is a widely used model organism for studying heart development and cardiac-related pathogenesis. With the ability of surviving without a functional circulation at larval stages, strong genetic similarity between zebrafish and mammals, prolific reproduction and optically transparent embryos, zebrafi...

    journal_title:BMC bioinformatics

    pub_type: 杂志文章

    doi:10.1186/s12859-018-2166-6

    authors: Kang CP,Tu HC,Fu TF,Wu JM,Chu PH,Chang DT

    更新日期:2018-05-09 00:00:00

  • Scipio: using protein sequences to determine the precise exon/intron structures of genes and their orthologs in closely related species.

    abstract:BACKGROUND:For many types of analyses, data about gene structure and locations of non-coding regions of genes are required. Although a vast amount of genomic sequence data is available, precise annotation of genes is lacking behind. Finding the corresponding gene of a given protein sequence by means of conventional too...

    journal_title:BMC bioinformatics

    pub_type: 杂志文章

    doi:10.1186/1471-2105-9-278

    authors: Keller O,Odronitz F,Stanke M,Kollmar M,Waack S

    更新日期:2008-06-13 00:00:00

  • GSV: a web-based genome synteny viewer for customized data.

    abstract:BACKGROUND:The analysis of genome synteny is a common practice in comparative genomics. With the advent of DNA sequencing technologies, individual biologists can rapidly produce their genomic sequences of interest. Although web-based synteny visualization tools are convenient for biologists to use, none of the existing...

    journal_title:BMC bioinformatics

    pub_type: 杂志文章

    doi:10.1186/1471-2105-12-316

    authors: Revanna KV,Chiu CC,Bierschank E,Dong Q

    更新日期:2011-08-02 00:00:00

  • OpenMS - an open-source software framework for mass spectrometry.

    abstract:BACKGROUND:Mass spectrometry is an essential analytical technique for high-throughput analysis in proteomics and metabolomics. The development of new separation techniques, precise mass analyzers and experimental protocols is a very active field of research. This leads to more complex experimental setups yielding ever ...

    journal_title:BMC bioinformatics

    pub_type: 杂志文章

    doi:10.1186/1471-2105-9-163

    authors: Sturm M,Bertsch A,Gröpl C,Hildebrandt A,Hussong R,Lange E,Pfeifer N,Schulz-Trieglaff O,Zerck A,Reinert K,Kohlbacher O

    更新日期:2008-03-26 00:00:00

  • Improving the prediction of mRNA extremities in the parasitic protozoan Leishmania.

    abstract:BACKGROUND:Leishmania and other members of the Trypanosomatidae family diverged early on in eukaryotic evolution and consequently display unique cellular properties. Their apparent lack of transcriptional regulation is compensated by complex post-transcriptional control mechanisms, including the processing of polycistr...

    journal_title:BMC bioinformatics

    pub_type: 杂志文章

    doi:10.1186/1471-2105-9-158

    authors: Smith M,Blanchette M,Papadopoulou B

    更新日期:2008-03-20 00:00:00

  • Notos - a galaxy tool to analyze CpN observed expected ratios for inferring DNA methylation types.

    abstract:BACKGROUND:DNA methylation patterns store epigenetic information in the vast majority of eukaryotic species. The relatively high costs and technical challenges associated with the detection of DNA methylation however have created a bias in the number of methylation studies towards model organisms. Consequently, it rema...

    journal_title:BMC bioinformatics

    pub_type: 杂志文章

    doi:10.1186/s12859-018-2115-4

    authors: Bulla I,Aliaga B,Lacal V,Bulla J,Grunau C,Chaparro C

    更新日期:2018-03-27 00:00:00

  • Assembly-free genome comparison based on next-generation sequencing reads and variable length patterns.

    abstract:BACKGROUND:With the advent of Next-Generation Sequencing technologies (NGS), a large amount of short read data has been generated. If a reference genome is not available, the assembly of a template sequence is usually challenging because of repeats and the short length of reads. When NGS reads cannot be mapped onto a r...

    journal_title:BMC bioinformatics

    pub_type: 杂志文章

    doi:10.1186/1471-2105-15-S9-S1

    authors: Comin M,Schimd M

    更新日期:2014-01-01 00:00:00

  • PanACEA: a bioinformatics tool for the exploration and visualization of bacterial pan-chromosomes.

    abstract:BACKGROUND:Bacterial pan-genomes, comprised of conserved and variable genes across multiple sequenced bacterial genomes, allow for identification of genomic regions that are phylogenetically discriminating or functionally important. Pan-genomes consist of large amounts of data, which can restrict researchers ability to...

    journal_title:BMC bioinformatics

    pub_type: 杂志文章

    doi:10.1186/s12859-018-2250-y

    authors: Clarke TH,Brinkac LM,Inman JM,Sutton G,Fouts DE

    更新日期:2018-06-27 00:00:00

  • Predicting nucleosome positioning using a duration Hidden Markov Model.

    abstract:BACKGROUND:The nucleosome is the fundamental packing unit of DNAs in eukaryotic cells. Its detailed positioning on the genome is closely related to chromosome functions. Increasing evidence has shown that genomic DNA sequence itself is highly predictive of nucleosome positioning genome-wide. Therefore a fast software t...

    journal_title:BMC bioinformatics

    pub_type: 杂志文章

    doi:10.1186/1471-2105-11-346

    authors: Xi L,Fondufe-Mittendorf Y,Xia L,Flatow J,Widom J,Wang JP

    更新日期:2010-06-24 00:00:00

  • Fpocket: an open source platform for ligand pocket detection.

    abstract:BACKGROUND:Virtual screening methods start to be well established as effective approaches to identify hits, candidates and leads for drug discovery research. Among those, structure based virtual screening (SBVS) approaches aim at docking collections of small compounds in the target structure to identify potent compound...

    journal_title:BMC bioinformatics

    pub_type: 杂志文章

    doi:10.1186/1471-2105-10-168

    authors: Le Guilloux V,Schmidtke P,Tuffery P

    更新日期:2009-06-02 00:00:00

  • Estimation of evolutionary parameters using short, random and partial sequences from mixed samples of anonymous individuals.

    abstract:BACKGROUND:Over the last decade, next generation sequencing (NGS) has become widely available, and is now the sequencing technology of choice for most researchers. Nonetheless, NGS presents a challenge for the evolutionary biologists who wish to estimate evolutionary genetic parameters from a mixed sample of unlabelled...

    journal_title:BMC bioinformatics

    pub_type: 杂志文章

    doi:10.1186/s12859-015-0810-y

    authors: Wu SH,Rodrigo AG

    更新日期:2015-11-04 00:00:00

  • Generating confidence intervals on biological networks.

    abstract:BACKGROUND:In the analysis of networks we frequently require the statistical significance of some network statistic, such as measures of similarity for the properties of interacting nodes. The structure of the network may introduce dependencies among the nodes and it will in general be necessary to account for these de...

    journal_title:BMC bioinformatics

    pub_type: 杂志文章

    doi:10.1186/1471-2105-8-467

    authors: Thorne T,Stumpf MP

    更新日期:2007-11-30 00:00:00

  • Analysis of cancer metabolism with high-throughput technologies.

    abstract:BACKGROUND:Recent advances in genomics and proteomics have allowed us to study the nuances of the Warburg effect--a long-standing puzzle in cancer energy metabolism--at an unprecedented level of detail. While modern next-generation sequencing technologies are extremely powerful, the lack of appropriate data analysis to...

    journal_title:BMC bioinformatics

    pub_type: 杂志文章

    doi:10.1186/1471-2105-12-S10-S8

    authors: Markovets AA,Herman D

    更新日期:2011-10-18 00:00:00

  • A semi-parametric statistical model for integrating gene expression profiles across different platforms.

    abstract:BACKGROUND:Determining differentially expressed genes (DEGs) between biological samples is the key to understand how genotype gives rise to phenotype. RNA-seq and microarray are two main technologies for profiling gene expression levels. However, considerable discrepancy has been found between DEGs detected using the t...

    journal_title:BMC bioinformatics

    pub_type: 杂志文章

    doi:10.1186/s12859-015-0847-y

    authors: Lyu Y,Li Q

    更新日期:2016-01-11 00:00:00

  • Bison: bisulfite alignment on nodes of a cluster.

    abstract:BACKGROUND:DNA methylation changes are associated with a wide array of biological processes. Bisulfite conversion of DNA followed by high-throughput sequencing is increasingly being used to assess genome-wide methylation at single-base resolution. The relative slowness of most commonly used aligners for processing such...

    journal_title:BMC bioinformatics

    pub_type: 杂志文章

    doi:10.1186/1471-2105-15-337

    authors: Ryan DP,Ehninger D

    更新日期:2014-10-18 00:00:00

  • Partial mixture model for tight clustering of gene expression time-course.

    abstract:BACKGROUND:Tight clustering arose recently from a desire to obtain tighter and potentially more informative clusters in gene expression studies. Scattered genes with relatively loose correlations should be excluded from the clusters. However, in the literature there is little work dedicated to this area of research. On...

    journal_title:BMC bioinformatics

    pub_type: 杂志文章

    doi:10.1186/1471-2105-9-287

    authors: Yuan Y,Li CT,Wilson R

    更新日期:2008-06-18 00:00:00

  • HMMvar-func: a new method for predicting the functional outcome of genetic variants.

    abstract:BACKGROUND:Numerous tools have been developed to predict the fitness effects (i.e., neutral, deleterious, or beneficial) of genetic variants on corresponding proteins. However, prediction in terms of whether a variant causes the variant bearing protein to lose the original function or gain new function is also needed f...

    journal_title:BMC bioinformatics

    pub_type: 杂志文章

    doi:10.1186/s12859-015-0781-z

    authors: Liu M,Watson LT,Zhang L

    更新日期:2015-10-30 00:00:00