Cloud 3D-QSAR: a web tool for the development of quantitative structure-activity relationship models in drug discovery.

Abstract:

:Effective drug discovery contributes to the treatment of numerous diseases but is limited by high costs and long cycles. The Quantitative Structure-Activity Relationship (QSAR) method was introduced to evaluate the activity of a large number of compounds virtually, reducing the time and labor costs required for chemical synthesis and experimental determination. Hence, this method increases the efficiency of drug discovery. To meet the needs of researchers to utilize this technology, numerous QSAR-related web servers, such as Web-4D-QSAR and DPubChem, have been developed in recent years. However, none of the servers mentioned above can perform a complete QSAR modeling and supply activity prediction functions. We introduce Cloud 3D-QSAR by integrating the functions of molecular structure generation, alignment, molecular interaction field (MIF) computing and results analysis to provide a one-stop solution. We rigidly validated this server, and the activity prediction correlation was R2 = 0.934 in 834 test molecules. The sensitivity, specificity and accuracy were 86.9%, 94.5% and 91.5%, respectively, with AUC = 0.981, AUCPR = 0.971. The Cloud 3D-QSAR server may facilitate the development of good QSAR models in drug discovery. Our server is free and now available at http://chemyang.ccnu.edu.cn/ccb/server/cloud3dQSAR/ and http://agroda.gzu.edu.cn:9999/ccb/server/cloud3dQSAR/.

journal_name

Brief Bioinform

authors

Wang YL,Wang F,Shi XX,Jia CY,Wu FX,Hao GF,Yang GF

doi

10.1093/bib/bbaa276

subject

Has Abstract

pub_date

2020-11-03 00:00:00

eissn

1467-5463

issn

1477-4054

pii

5934782

pub_type

杂志文章
  • TOD-CUP: a gene expression rank-based majority vote algorithm for tissue origin diagnosis of cancers of unknown primary.

    abstract::Gene expression profiling holds great potential as a new approach to histological diagnosis and precision medicine of cancers of unknown primary (CUP). Batch effects and different data types greatly decrease the predictive performance of biomarker-based algorithms, and few methods have been widely applied to identify ...

    journal_title:Briefings in bioinformatics

    pub_type: 杂志文章

    doi:10.1093/bib/bbaa031

    authors: Shen Y,Chu Q,Yin X,He Y,Bai P,Wang Y,Fang W,Timko MP,Fan L,Jiang W

    更新日期:2020-04-08 00:00:00

  • Privacy-preserving techniques of genomic data-a survey.

    abstract::Genomic data hold salient information about the characteristics of a living organism. Throughout the past decade, pinnacle developments have given us more accurate and inexpensive methods to retrieve genome sequences of humans. However, with the advancement of genomic research, there is a growing privacy concern regar...

    journal_title:Briefings in bioinformatics

    pub_type: 杂志文章,评审

    doi:10.1093/bib/bbx139

    authors: Aziz MMA,Sadat MN,Alhadidi D,Wang S,Jiang X,Brown CL,Mohammed N

    更新日期:2019-05-21 00:00:00

  • Data-driven rational biosynthesis design: from molecules to cell factories.

    abstract::A proliferation of chemical, reaction and enzyme databases, new computational methods and software tools for data-driven rational biosynthesis design have emerged in recent years. With the coming of the era of big data, particularly in the bio-medical field, data-driven rational biosynthesis design could potentially b...

    journal_title:Briefings in bioinformatics

    pub_type: 杂志文章

    doi:10.1093/bib/bbz065

    authors: Chen F,Yuan L,Ding S,Tian Y,Hu QN

    更新日期:2020-07-15 00:00:00

  • A dynamic framework for quantifying the genetic architecture of phenotypic plasticity.

    abstract::Despite its central role in the adaptation and microevolution of traits, the genetic architecture of phenotypic plasticity, i.e. multiple phenotypes produced by a single genotype in changing environments, remains elusive. We know little about the genes that underlie the plastic response of traits to the environment, t...

    journal_title:Briefings in bioinformatics

    pub_type: 杂志文章,评审

    doi:10.1093/bib/bbs009

    authors: Wang Z,Pang X,Lv Y,Xu F,Zhou T,Li X,Feng S,Li J,Li Z,Wu R

    更新日期:2013-01-01 00:00:00

  • An open-pollinated design for mapping imprinting genes in natural populations.

    abstract::With the increasing recognition of its role in trait and disease development, it is crucial to account for genetic imprinting to illustrate the genetic architecture of complex traits. Genetic mapping can be innovated to test and estimate effects of genetic imprinting in a segregating population derived from experiment...

    journal_title:Briefings in bioinformatics

    pub_type: 杂志文章

    doi:10.1093/bib/bbu019

    authors: Sun L,Zhu X,Bo W,Xu F,Cheng T,Zhang Q,Wu R

    更新日期:2015-05-01 00:00:00

  • Discovery of G-quadruplex-forming sequences in SARS-CoV-2.

    abstract::The outbreak caused by the novel coronavirus SARS-CoV-2 has been declared a global health emergency. G-quadruplex structures in genomes have long been considered essential for regulating a number of biological processes in a plethora of organisms. We have analyzed and identified 25 four contiguous GG runs (G2NxG2NyG2N...

    journal_title:Briefings in bioinformatics

    pub_type: 杂志文章

    doi:10.1093/bib/bbaa114

    authors: Ji D,Juhas M,Tsang CM,Kwok CK,Li Y,Zhang Y

    更新日期:2020-06-01 00:00:00

  • MeSHHeading2vec: a new method for representing MeSH headings as vectors based on graph embedding algorithm.

    abstract::Effectively representing Medical Subject Headings (MeSH) headings (terms) such as disease and drug as discriminative vectors could greatly improve the performance of downstream computational prediction models. However, these terms are often abstract and difficult to quantify. In this paper, we converted the MeSH tree ...

    journal_title:Briefings in bioinformatics

    pub_type: 杂志文章

    doi:10.1093/bib/bbaa037

    authors: Guo ZH,You ZH,Huang DS,Yi HC,Zheng K,Chen ZH,Wang YB

    更新日期:2020-03-31 00:00:00

  • Biodiversity informatics: organizing and linking information across the spectrum of life.

    abstract::Biological knowledge can be inferred from three major levels of information: molecules, organisms and ecologies. Bioinformatics is an established field that has made significant advances in the development of systems and techniques to organize contemporary molecular data; biodiversity informatics is an emerging discip...

    journal_title:Briefings in bioinformatics

    pub_type: 杂志文章,评审

    doi:10.1093/bib/bbm037

    authors: Sarkar IN

    更新日期:2007-09-01 00:00:00

  • Drug response in association with pharmacogenomics and pharmacomicrobiomics: towards a better personalized medicine.

    abstract::Researchers have long been presented with the challenge imposed by the role of genetic heterogeneity in drug response. For many years, Pharmacogenomics and pharmacomicrobiomics has been investigating the influence of an individual's genetic background to drug response and disposition. More recently, the human gut micr...

    journal_title:Briefings in bioinformatics

    pub_type: 杂志文章

    doi:10.1093/bib/bbaa292

    authors: Hassan R,Allali I,Agamah FE,Elsheikh SSM,Thomford NE,Dandara C,Chimusa ER

    更新日期:2020-12-01 00:00:00

  • Detection of drug-drug interactions through data mining studies using clinical sources, scientific literature and social media.

    abstract::Drug-drug interactions (DDIs) constitute an important concern in drug development and postmarketing pharmacovigilance. They are considered the cause of many adverse drug effects exposing patients to higher risks and increasing public health system costs. Methods to follow-up and discover possible DDIs causing harm to ...

    journal_title:Briefings in bioinformatics

    pub_type: 杂志文章,评审

    doi:10.1093/bib/bbx010

    authors: Vilar S,Friedman C,Hripcsak G

    更新日期:2018-09-28 00:00:00

  • Bioinformatics education--perspectives and challenges out of Africa.

    abstract::The discipline of bioinformatics has developed rapidly since the complete sequencing of the first genomes in the 1990s. The development of many high-throughput techniques during the last decades has ensured that bioinformatics has grown into a discipline that overlaps with, and is required for, the modern practice of ...

    journal_title:Briefings in bioinformatics

    pub_type: 历史文章,杂志文章

    doi:10.1093/bib/bbu022

    authors: Tastan Bishop Ö,Adebiyi EF,Alzohairy AM,Everett D,Ghedira K,Ghouila A,Kumuthini J,Mulder NJ,Panji S,Patterton HG,H3ABioNet Consortium.,H3Africa Consortium.

    更新日期:2015-03-01 00:00:00

  • DeepAtomicCharge: a new graph convolutional network-based architecture for accurate prediction of atomic charges.

    abstract::Atomic charges play a very important role in drug-target recognition. However, computation of atomic charges with high-level quantum mechanics (QM) calculations is very time-consuming. A number of machine learning (ML)-based atomic charge prediction methods have been proposed to speed up the calculation of high-accura...

    journal_title:Briefings in bioinformatics

    pub_type: 杂志文章

    doi:10.1093/bib/bbaa183

    authors: Wang J,Cao D,Tang C,Xu L,He Q,Yang B,Chen X,Sun H,Hou T

    更新日期:2020-08-25 00:00:00

  • Exon array data analysis using Affymetrix power tools and R statistical software.

    abstract::The use of microarray technology to measure gene expression on a genome-wide scale has been well established for more than a decade. Methods to process and analyse the vast quantity of expression data generated by a typical microarray experiment are similarly well-established. The Affymetrix Exon 1.0 ST array is a rel...

    journal_title:Briefings in bioinformatics

    pub_type: 杂志文章

    doi:10.1093/bib/bbq086

    authors: Lockstone HE

    更新日期:2011-11-01 00:00:00

  • The mechanistic, diagnostic and therapeutic novel nucleic acids for hepatocellular carcinoma emerging in past score years.

    abstract::Despite The Central Dogma states the destiny of gene as 'DNA makes RNA and RNA makes protein', the nucleic acids not only store and transmit genetic information but also, surprisingly, join in intracellular vital movement as a regulator of gene expression. Bioinformatics has contributed to knowledge for a series of em...

    journal_title:Briefings in bioinformatics

    pub_type: 杂志文章

    doi:10.1093/bib/bbaa023

    authors: Zhang S,Zhou Y,Wang Y,Wang Z,Xiao Q,Zhang Y,Lou Y,Qiu Y,Zhu F

    更新日期:2020-04-06 00:00:00

  • Architecture for interoperable software in biology.

    abstract::Understanding biological complexity demands a combination of high-throughput data and interdisciplinary skills. One way to bring to bear the necessary combination of data types and expertise is by encapsulating domain knowledge in software and composing that software to create a customized data analysis environment. T...

    journal_title:Briefings in bioinformatics

    pub_type: 杂志文章

    doi:10.1093/bib/bbs074

    authors: Bare JC,Baliga NS

    更新日期:2014-07-01 00:00:00

  • Common introns within orthologous genes: software and application to plants.

    abstract::The residence of spliceosomal introns within protein-coding genes can fluctuate over time, with genes gaining, losing or conserving introns in a complex process that is not entirely understood. One approach for studying intron evolution is to compare introns with respect to position and type within closely related gen...

    journal_title:Briefings in bioinformatics

    pub_type: 杂志文章

    doi:10.1093/bib/bbp051

    authors: Wilkerson MD,Ru Y,Brendel VP

    更新日期:2009-11-01 00:00:00

  • Statistical detection of differentially expressed genes based on RNA-seq: from biological to phylogenetic replicates.

    abstract::RNA-seq has been an increasingly popular high-throughput platform to identify differentially expressed (DE) genes, which is much more reproducible and accurate than the previous microarray technology. Yet, a number of statistical issues remain to be resolved in data analysis, largely due to the high-throughput data vo...

    journal_title:Briefings in bioinformatics

    pub_type: 杂志文章,评审

    doi:10.1093/bib/bbv035

    authors: Gu X

    更新日期:2016-03-01 00:00:00

  • TrimNet: learning molecular representation from triplet messages for biomedicine.

    abstract:MOTIVATION:Computational methods accelerate drug discovery and play an important role in biomedicine, such as molecular property prediction and compound-protein interaction (CPI) identification. A key challenge is to learn useful molecular representation. In the early years, molecular properties are mainly calculated b...

    journal_title:Briefings in bioinformatics

    pub_type: 杂志文章

    doi:10.1093/bib/bbaa266

    authors: Li P,Li Y,Hsieh CY,Zhang S,Liu X,Liu H,Song S,Yao X

    更新日期:2020-11-04 00:00:00

  • AlzRiskMR database: an online database for the impact of exposure factors on Alzheimer's disease.

    abstract::In view of great difficulties in the pathogenesis analysis of Alzheimer's disease (AD) presently, profiling the modifiable risk factors is crucial for early detection and intervention of AD. However, the causal associations among them have yet to be identified, and the effective integration and application of these da...

    journal_title:Briefings in bioinformatics

    pub_type: 杂志文章

    doi:10.1093/bib/bbaa213

    authors: Wang Z,Meng L,Liu H,Shen L,Ji HF

    更新日期:2020-09-21 00:00:00

  • Hybrid modelling of biological systems using fuzzy continuous Petri nets.

    abstract::Integrated modelling of biological systems is challenged by composing components with sufficient kinetic data and components with insufficient kinetic data or components built only using experts' experience and knowledge. Fuzzy continuous Petri nets (FCPNs) combine continuous Petri nets with fuzzy inference systems, a...

    journal_title:Briefings in bioinformatics

    pub_type: 杂志文章

    doi:10.1093/bib/bbz114

    authors: Liu F,Sun W,Heiner M,Gilbert D

    更新日期:2021-01-18 00:00:00

  • A comprehensive review and comparison of different computational methods for protein remote homology detection.

    abstract::Protein remote homology detection is one of the most fundamental and central problems for the studies of protein structures and functions, aiming to detect the distantly evolutionary relationships among proteins via computational methods. During the past decades, many computational approaches have been proposed to sol...

    journal_title:Briefings in bioinformatics

    pub_type: 杂志文章,评审

    doi:10.1093/bib/bbw108

    authors: Chen J,Guo M,Wang X,Liu B

    更新日期:2018-03-01 00:00:00

  • Conceptual framework and pilot study to benchmark phylogenomic databases based on reference gene trees.

    abstract::Phylogenomic databases provide orthology predictions for species with fully sequenced genomes. Although the goal seems well-defined, the content of these databases differs greatly. Seven ortholog databases (Ensembl Compara, eggNOG, HOGENOM, InParanoid, OMA, OrthoDB, Panther) were compared on the basis of reference tre...

    journal_title:Briefings in bioinformatics

    pub_type: 杂志文章

    doi:10.1093/bib/bbr034

    authors: Boeckmann B,Robinson-Rechavi M,Xenarios I,Dessimoz C

    更新日期:2011-09-01 00:00:00

  • iProt-Sub: a comprehensive package for accurately mapping and predicting protease-specific substrates and cleavage sites.

    abstract::Regulation of proteolysis plays a critical role in a myriad of important cellular processes. The key to better understanding the mechanisms that control this process is to identify the specific substrates that each protease targets. To address this, we have developed iProt-Sub, a powerful bioinformatics tool for the a...

    journal_title:Briefings in bioinformatics

    pub_type: 杂志文章,评审

    doi:10.1093/bib/bby028

    authors: Song J,Wang Y,Li F,Akutsu T,Rawlings ND,Webb GI,Chou KC

    更新日期:2019-03-25 00:00:00

  • Systematic review of computational methods for identifying miRNA-mediated RNA-RNA crosstalk.

    abstract::Posttranscriptional crosstalk and communication between RNAs yield large regulatory competing endogenous RNA (ceRNA) networks via shared microRNAs (miRNAs), as well as miRNA synergistic networks. The ceRNA crosstalk represents a novel layer of gene regulation that controls both physiological and pathological processes...

    journal_title:Briefings in bioinformatics

    pub_type: 杂志文章

    doi:10.1093/bib/bbx137

    authors: Li Y,Jin X,Wang Z,Li L,Chen H,Lin X,Yi S,Zhang Y,Xu J

    更新日期:2019-07-19 00:00:00

  • Methodological aspects of whole-genome bisulfite sequencing analysis.

    abstract::The combination of DNA bisulfite treatment with high-throughput sequencing technologies has enabled investigation of genome-wide DNA methylation beyond CpG sites and CpG islands. These technologies have opened new avenues to understand the interplay between epigenetic events, chromatin plasticity and gene regulation. ...

    journal_title:Briefings in bioinformatics

    pub_type: 杂志文章,评审

    doi:10.1093/bib/bbu016

    authors: Adusumalli S,Mohd Omar MF,Soong R,Benoukraf T

    更新日期:2015-05-01 00:00:00

  • Molecular dynamics simulations for genetic interpretation in protein coding regions: where we are, where to go and when.

    abstract::The increasing ease with which massive genetic information can be obtained from patients or healthy individuals has stimulated the development of interpretive bioinformatics tools as aids in clinical practice. Most such tools analyze evolutionary information and simple physical-chemical properties to predict whether r...

    journal_title:Briefings in bioinformatics

    pub_type: 杂志文章

    doi:10.1093/bib/bbz146

    authors: Galano-Frutos JJ,García-Cebollada H,Sancho J

    更新日期:2021-01-18 00:00:00

  • Agents in bioinformatics, computational and systems biology.

    abstract::The adoption of agent technologies and multi-agent systems constitutes an emerging area in bioinformatics. In this article, we report on the activity of the Working Group on Agents in Bioinformatics (BIOAGENTS) founded during the first AgentLink III Technical Forum meeting on the 2nd of July, 2004, in Rome. The meetin...

    journal_title:Briefings in bioinformatics

    pub_type:

    doi:10.1093/bib/bbl014

    authors: Merelli E,Armano G,Cannata N,Corradini F,d'Inverno M,Doms A,Lord P,Martin A,Milanesi L,Möller S,Schroeder M,Luck M

    更新日期:2007-01-01 00:00:00

  • Probe mapping across multiple microarray platforms.

    abstract::Access to gene expression data has become increasingly common in recent years; however, analysis has become more difficult as it is often desirable to integrate data from different platforms. Probe mapping across microarray platforms is the first and most crucial step for data integration. In this article, we systemat...

    journal_title:Briefings in bioinformatics

    pub_type: 杂志文章

    doi:10.1093/bib/bbr076

    authors: Allen JD,Wang S,Chen M,Girard L,Minna JD,Xie Y,Xiao G

    更新日期:2012-09-01 00:00:00

  • Towards deep phenotyping pregnancy: a systematic review on artificial intelligence and machine learning methods to improve pregnancy outcomes.

    abstract:OBJECTIVE:Development of novel informatics methods focused on improving pregnancy outcomes remains an active area of research. The purpose of this study is to systematically review the ways that artificial intelligence (AI) and machine learning (ML), including deep learning (DL), methodologies can inform patient care d...

    journal_title:Briefings in bioinformatics

    pub_type: 杂志文章

    doi:10.1093/bib/bbaa369

    authors: Davidson L,Boland MR

    更新日期:2021-01-06 00:00:00

  • Elucidating the editome: bioinformatics approaches for RNA editing detection.

    abstract::RNA editing is a widespread co/posttranscriptional mechanism affecting primary RNAs by specific nucleotide modifications, which plays relevant roles in molecular processes including regulation of gene expression and/or the processing of noncoding RNAs. In recent years, the detection of editing sites has been improved ...

    journal_title:Briefings in bioinformatics

    pub_type: 杂志文章,评审

    doi:10.1093/bib/bbx129

    authors: Diroma MA,Ciaccia L,Pesole G,Picardi E

    更新日期:2019-03-22 00:00:00