Mordred: a molecular descriptor calculator
Molecular descriptors are widely employed to present molecular characteristics in cheminformatics. Various molecular-descriptor-calculation software programs have been developed. However, users of those programs must contend with several issues, including software bugs, insufficient update frequenci...
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| Vydáno v: | Journal of cheminformatics Ročník 10; číslo 1; s. 4 - 14 |
|---|---|
| Hlavní autoři: | , , , |
| Médium: | Journal Article |
| Jazyk: | angličtina |
| Vydáno: |
Cham
Springer International Publishing
06.02.2018
BioMed Central Ltd BMC |
| Témata: | |
| ISSN: | 1758-2946, 1758-2946 |
| On-line přístup: | Získat plný text |
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| Abstract | Molecular descriptors are widely employed to present molecular characteristics in cheminformatics. Various molecular-descriptor-calculation software programs have been developed. However, users of those programs must contend with several issues, including software bugs, insufficient update frequencies, and software licensing constraints. To address these issues, we propose Mordred, a developed descriptor-calculation software application that can calculate more than 1800 two- and three-dimensional descriptors. It is freely available via GitHub. Mordred can be easily installed and used in the command line interface, as a web application, or as a high-flexibility Python package on all major platforms (Windows, Linux, and macOS). Performance benchmark results show that Mordred is at least twice as fast as the well-known PaDEL-Descriptor and it can calculate descriptors for large molecules, which cannot be accomplished by other software. Owing to its good performance, convenience, number of descriptors, and a lax licensing constraint, Mordred is a promising choice of molecular descriptor calculation software that can be utilized for cheminformatics studies, such as those on quantitative structure–property relationships. |
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| AbstractList | Molecular descriptors are widely employed to present molecular characteristics in cheminformatics. Various molecular-descriptor-calculation software programs have been developed. However, users of those programs must contend with several issues, including software bugs, insufficient update frequencies, and software licensing constraints. To address these issues, we propose Mordred, a developed descriptor-calculation software application that can calculate more than 1800 two- and three-dimensional descriptors. It is freely available via GitHub. Mordred can be easily installed and used in the command line interface, as a web application, or as a high-flexibility Python package on all major platforms (Windows, Linux, and macOS). Performance benchmark results show that Mordred is at least twice as fast as the well-known PaDEL-Descriptor and it can calculate descriptors for large molecules, which cannot be accomplished by other software. Owing to its good performance, convenience, number of descriptors, and a lax licensing constraint, Mordred is a promising choice of molecular descriptor calculation software that can be utilized for cheminformatics studies, such as those on quantitative structure-property relationships. Molecular descriptors are widely employed to present molecular characteristics in cheminformatics. Various molecular-descriptor-calculation software programs have been developed. However, users of those programs must contend with several issues, including software bugs, insufficient update frequencies, and software licensing constraints. To address these issues, we propose Mordred, a developed descriptor-calculation software application that can calculate more than 1800 two- and three-dimensional descriptors. It is freely available via GitHub. Mordred can be easily installed and used in the command line interface, as a web application, or as a high-flexibility Python package on all major platforms (Windows, Linux, and macOS). Performance benchmark results show that Mordred is at least twice as fast as the well-known PaDEL-Descriptor and it can calculate descriptors for large molecules, which cannot be accomplished by other software. Owing to its good performance, convenience, number of descriptors, and a lax licensing constraint, Mordred is a promising choice of molecular descriptor calculation software that can be utilized for cheminformatics studies, such as those on quantitative structure-property relationships. Keywords: Molecular descriptor, QSPR, Cheminformatics, Calculation software, Python Molecular descriptors are widely employed to present molecular characteristics in cheminformatics. Various molecular-descriptor-calculation software programs have been developed. However, users of those programs must contend with several issues, including software bugs, insufficient update frequencies, and software licensing constraints. To address these issues, we propose Mordred, a developed descriptor-calculation software application that can calculate more than 1800 two- and three-dimensional descriptors. It is freely available via GitHub. Mordred can be easily installed and used in the command line interface, as a web application, or as a high-flexibility Python package on all major platforms (Windows, Linux, and macOS). Performance benchmark results show that Mordred is at least twice as fast as the well-known PaDEL-Descriptor and it can calculate descriptors for large molecules, which cannot be accomplished by other software. Owing to its good performance, convenience, number of descriptors, and a lax licensing constraint, Mordred is a promising choice of molecular descriptor calculation software that can be utilized for cheminformatics studies, such as those on quantitative structure-property relationships.Molecular descriptors are widely employed to present molecular characteristics in cheminformatics. Various molecular-descriptor-calculation software programs have been developed. However, users of those programs must contend with several issues, including software bugs, insufficient update frequencies, and software licensing constraints. To address these issues, we propose Mordred, a developed descriptor-calculation software application that can calculate more than 1800 two- and three-dimensional descriptors. It is freely available via GitHub. Mordred can be easily installed and used in the command line interface, as a web application, or as a high-flexibility Python package on all major platforms (Windows, Linux, and macOS). Performance benchmark results show that Mordred is at least twice as fast as the well-known PaDEL-Descriptor and it can calculate descriptors for large molecules, which cannot be accomplished by other software. Owing to its good performance, convenience, number of descriptors, and a lax licensing constraint, Mordred is a promising choice of molecular descriptor calculation software that can be utilized for cheminformatics studies, such as those on quantitative structure-property relationships. Abstract Molecular descriptors are widely employed to present molecular characteristics in cheminformatics. Various molecular-descriptor-calculation software programs have been developed. However, users of those programs must contend with several issues, including software bugs, insufficient update frequencies, and software licensing constraints. To address these issues, we propose Mordred, a developed descriptor-calculation software application that can calculate more than 1800 two- and three-dimensional descriptors. It is freely available via GitHub. Mordred can be easily installed and used in the command line interface, as a web application, or as a high-flexibility Python package on all major platforms (Windows, Linux, and macOS). Performance benchmark results show that Mordred is at least twice as fast as the well-known PaDEL-Descriptor and it can calculate descriptors for large molecules, which cannot be accomplished by other software. Owing to its good performance, convenience, number of descriptors, and a lax licensing constraint, Mordred is a promising choice of molecular descriptor calculation software that can be utilized for cheminformatics studies, such as those on quantitative structure–property relationships. |
| ArticleNumber | 4 |
| Audience | Academic |
| Author | Kawashita, Norihito Takagi, Tatsuya Moriwaki, Hirotomo Tian, Yu-Shi |
| Author_xml | – sequence: 1 givenname: Hirotomo orcidid: 0000-0002-3122-8580 surname: Moriwaki fullname: Moriwaki, Hirotomo email: hirotomo.moriwaki@gmail.com organization: Graduate School of Pharmaceutical Sciences, Osaka University – sequence: 2 givenname: Yu-Shi orcidid: 0000-0002-8988-9453 surname: Tian fullname: Tian, Yu-Shi organization: Graduate School of Pharmaceutical Sciences, Osaka University – sequence: 3 givenname: Norihito orcidid: 0000-0002-1740-7232 surname: Kawashita fullname: Kawashita, Norihito organization: Faculty of Sciences and Engineering, Kindai University – sequence: 4 givenname: Tatsuya orcidid: 0000-0002-0044-0722 surname: Takagi fullname: Takagi, Tatsuya organization: Graduate School of Pharmaceutical Sciences, Osaka University |
| BackLink | https://www.ncbi.nlm.nih.gov/pubmed/29411163$$D View this record in MEDLINE/PubMed |
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| Cites_doi | 10.1186/s13321-015-0109-z 10.1021/ci960049h 10.1002/(SICI)1097-461X(1997)65:5<415::AID-QUA6>3.0.CO;2-Z 10.1021/ci00053a005 10.1109/MCSE.2011.37 10.1186/1758-2946-3-S1-P4 10.1093/bioinformatics/btt105 10.1021/ci960169p 10.1186/1752-153X-2-24 10.1007/s10822-005-8694-y 10.1002/jcc.21707 10.1093/nar/gkw1092 10.1002/9783527628766 10.1186/1758-2946-3-33 10.1021/ac00220a013 10.1021/ci025584y 10.1186/s13321-016-0146-2 10.1021/ci00004a014 10.1021/ci100384d 10.2142/biophysics.9.113 10.1007/978-3-540-78246-9_38 10.1093/bioinformatics/btu624 10.1021/ci400127q |
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| Keywords | QSPR Cheminformatics Molecular descriptor Calculation software Python |
| Language | English |
| License | Open AccessThis article is distributed under the terms of the Creative Commons Attribution 4.0 International License (http://creativecommons.org/licenses/by/4.0/), which permits unrestricted use, distribution, and reproduction in any medium, provided you give appropriate credit to the original author(s) and the source, provide a link to the Creative Commons license, and indicate if changes were made. The Creative Commons Public Domain Dedication waiver (http://creativecommons.org/publicdomain/zero/1.0/) applies to the data made available in this article, unless otherwise stated. |
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| References | CaoD-SLiangY-ZYanJTanG-SXuQ-SLiuSPyDPI: freely available Python package for chemoinformatics, bioinformatics, and chemogenomics studiesJ Chem Inf Model20135311308630961:CAS:528:DC%2BC3sXhsVKhu7bK10.1021/ci400127q MauriAConsonniVPavanMTodeschiniRDRAGON software: an easy approach to molecular descriptor calculationsMATCH Commun Math Comput Chem20065622372481:CAS:528:DC%2BD2sXhtVWhtbg%3D O’BoyleNMBanckMJamesCAMorleyCVandermeerschTHutchisonGROpen Babel: an open chemical toolboxJ Cheminform2011313310.1186/1758-2946-3-33 LoweDMCorbettPTMurray-RustPGlenRCChemical name to structure: OPSIN, an open source solutionJ Chem Inf Model20115137397531:CAS:528:DC%2BC3MXivVCht7o%3D10.1021/ci100384d van der WaltSColbertSCVaroquauxGThe NumPy array: a structure for efficient numerical computationComput Sci Eng2011132223010.1109/MCSE.2011.37 HofmannMKlinkenbergRRapidMiner: data mining use cases and business analytics applications2013Boca RatonCRC University of Tübingen: BlueDesc. http://www.ra.cs.uni-tuebingen.de/software/bluedesc/. Accessed 17 Aug 2017 Landrum G. RDKit: open-source cheminformatics. http://www.rdkit.org YapCWPaDEL-Descriptor: an open source software to calculate molecular descriptors and fingerprintsJ Comput Chem2011327146614741:CAS:528:DC%2BC3MXjsF2isLc%3D10.1002/jcc.21707 SteinbeckCHanYKuhnSHorlacherOLuttmannEWillighagenEThe Chemistry Development Kit (CDK): an open-source java library for chemo- and bioinformaticsJ Chem Inf Comput Sci20034324935001:CAS:528:DC%2BD3sXhtVaktbg%3D10.1021/ci025584y TodeschiniRConsonniVMolecular descriptors for chemoinformatics2009WeinheimWiley-VCH10.1002/9783527628766 R Development Core Team (2008) R: a language and environment for statistical computing. R Foundation for Statistical Computing, Vienna. http://www.R-project.org KanehisaMFurumichiMTanabeMSatoYMorishimaKKEGG: new perspectives on genomes, pathways, diseases and drugsNucleic Acids Res201745D1D353D3611:CAS:528:DC%2BC1cXhslWgsrw%3D10.1093/nar/gkw1092 SharmaVGoswamiRMadanAKEccentric connectivity index: a novel highly discriminating topological descriptor for structure–property and structure–activity studiesJ Chem Inf Comput Sci19973722732821:CAS:528:DyaK2sXitVCkur8%3D10.1021/ci960049h StantonDTJursPCDevelopment and use of charged partial surface area structural descriptors in computer-assisted quantitative structure–property relationship studiesAnal Chem19906221232323291:CAS:528:DyaK3cXlvFSlurs%3D10.1021/ac00220a013 US EPA O. Ecological Structure Activity Relationships (ECOSAR) predictive model. US EPA. https://www.epa.gov/tsca-screening-tools/ecological-structure-activity-relationships-ecosar-predictive-model. Accessed 17 Jan 2018 O’BoyleNMHutchisonGRCinfony—combining Open Source cheminformatics toolkits behind a common interfaceChem Cent J2008212410.1186/1752-153X-2-24 PavlovDRybalkinMKarulinBKozhevnikovMSavelyevAChurinovAIndigo: universal cheminformatics APIJ Cheminform201131P410.1186/1758-2946-3-S1-P4 TetkoIVGasteigerJTodeschiniRVirtual computational chemistry laboratory—design and descriptionJ Comput Aided Mol Des20051964534631:CAS:528:DC%2BD2MXhtFaht77F10.1007/s10822-005-8694-y BertholdMRCebronNDillFKNIME: the Konstanz Information MinerSpringerLink2008 BalabanATCiubotariuDMedeleanuMTopological indices and real number vertex invariants based on graph eigenvalues or eigenvectorsJ Chem Inf Comput Sci19913145175231:CAS:528:DyaK3MXmtlWgtLg%3D10.1021/ci00004a014 DongJYaoZ-JWenMBioTriangle: a web-accessible platform for generating various molecular representations for chemicals, proteins, DNAs/RNAs and their interactionsJ Cheminform201683410.1186/s13321-016-0146-2 KawabataTSugiharaYFukunishiYNakamuraHLigandBox: a database for 3D structures of chemical compoundsBiophysics201391131211:CAS:528:DC%2BC3sXhsVegu7vF10.2142/biophysics.9.113 CaoD-SXuQ-SHuQ-NLiangY-ZChemoPy: freely available Python package for computational biology and chemoinformaticsBioinformatics2013298109210941:CAS:528:DC%2BC3sXlvVKitr0%3D10.1093/bioinformatics/btt105 Cinfony—Cinfony 1.2 documentation. http://cinfony.github.io/. Accessed 19 May 2017 ChemAxon. JChem Base. https://www.chemaxon.com/products/jchem-base IvanciucOBalabanATDesign of topological indices. Part 8. Path matrices and derived molecular graph invariantsMATCH Commun MathComput Chem1994301411521:CAS:528:DyaK2cXntVShsLw%3D CaoD-SXiaoNXuQ-SChenAFRcpi: R/Bioconductor package to generate various descriptors of proteins, compounds and their interactionsBioinformatics20153122792811:CAS:528:DC%2BC28Xht1Sjt7vE10.1093/bioinformatics/btu624 WangRFuYLaiLA new atom-additive method for calculating partition coefficientsJ Chem Inf Comput Sci19973736156211:CAS:528:DyaK2sXivFKluro%3D10.1021/ci960169p Anaconda Cloud. https://anaconda.org/. Accessed 19 May 2017 TrinajstićNNikolićSMihalićZOn computing the molecular detour matrixInt J Quantum Chem199765541541910.1002/(SICI)1097-461X(1997)65:5<415::AID-QUA6>3.0.CO;2-Z GhoseAKCrippenGMAtomic physicochemical parameters for three-dimensional-structure-directed quantitative structure-activity relationships. 2. Modeling dispersive and hydrophobic interactionsJ Chem Inf Comput Sci198727121351:CAS:528:DyaL2sXotl2htg%3D%3D10.1021/ci00053a005 DongJCaoD-SMiaoH-YChemDes: an integrated web-based platform for molecular descriptor and fingerprint computationJ Cheminform2015716010.1186/s13321-015-0109-z AK Ghose (258_CR3) 1987; 27 O Ivanciuc (258_CR30) 1994; 30 R Todeschini (258_CR1) 2009 M Kanehisa (258_CR32) 2017; 45 CW Yap (258_CR6) 2011; 32 N Trinajstić (258_CR31) 1997; 65 V Sharma (258_CR4) 1997; 37 NM O’Boyle (258_CR11) 2008; 2 258_CR28 A Mauri (258_CR12) 2006; 56 J Dong (258_CR26) 2016; 8 258_CR24 T Kawabata (258_CR33) 2013; 9 258_CR7 258_CR22 258_CR20 M Hofmann (258_CR14) 2013 R Wang (258_CR2) 1997; 37 S van der Walt (258_CR27) 2011; 13 D-S Cao (258_CR10) 2015; 31 J Dong (258_CR25) 2015; 7 MR Berthold (258_CR13) 2008 NM O’Boyle (258_CR16) 2011; 3 C Steinbeck (258_CR18) 2003; 43 DT Stanton (258_CR5) 1990; 62 258_CR17 IV Tetko (258_CR23) 2005; 19 AT Balaban (258_CR29) 1991; 31 258_CR15 D Pavlov (258_CR19) 2011; 3 D-S Cao (258_CR8) 2013; 29 D-S Cao (258_CR9) 2013; 53 DM Lowe (258_CR21) 2011; 51 |
| References_xml | – reference: SteinbeckCHanYKuhnSHorlacherOLuttmannEWillighagenEThe Chemistry Development Kit (CDK): an open-source java library for chemo- and bioinformaticsJ Chem Inf Comput Sci20034324935001:CAS:528:DC%2BD3sXhtVaktbg%3D10.1021/ci025584y – reference: TetkoIVGasteigerJTodeschiniRVirtual computational chemistry laboratory—design and descriptionJ Comput Aided Mol Des20051964534631:CAS:528:DC%2BD2MXhtFaht77F10.1007/s10822-005-8694-y – reference: R Development Core Team (2008) R: a language and environment for statistical computing. R Foundation for Statistical Computing, Vienna. http://www.R-project.org – reference: DongJCaoD-SMiaoH-YChemDes: an integrated web-based platform for molecular descriptor and fingerprint computationJ Cheminform2015716010.1186/s13321-015-0109-z – reference: HofmannMKlinkenbergRRapidMiner: data mining use cases and business analytics applications2013Boca RatonCRC – reference: MauriAConsonniVPavanMTodeschiniRDRAGON software: an easy approach to molecular descriptor calculationsMATCH Commun Math Comput Chem20065622372481:CAS:528:DC%2BD2sXhtVWhtbg%3D – reference: KawabataTSugiharaYFukunishiYNakamuraHLigandBox: a database for 3D structures of chemical compoundsBiophysics201391131211:CAS:528:DC%2BC3sXhsVegu7vF10.2142/biophysics.9.113 – reference: ChemAxon. JChem Base. https://www.chemaxon.com/products/jchem-base/ – reference: CaoD-SXiaoNXuQ-SChenAFRcpi: R/Bioconductor package to generate various descriptors of proteins, compounds and their interactionsBioinformatics20153122792811:CAS:528:DC%2BC28Xht1Sjt7vE10.1093/bioinformatics/btu624 – reference: DongJYaoZ-JWenMBioTriangle: a web-accessible platform for generating various molecular representations for chemicals, proteins, DNAs/RNAs and their interactionsJ Cheminform201683410.1186/s13321-016-0146-2 – reference: Cinfony—Cinfony 1.2 documentation. http://cinfony.github.io/. Accessed 19 May 2017 – reference: US EPA O. Ecological Structure Activity Relationships (ECOSAR) predictive model. US EPA. https://www.epa.gov/tsca-screening-tools/ecological-structure-activity-relationships-ecosar-predictive-model. Accessed 17 Jan 2018 – reference: SharmaVGoswamiRMadanAKEccentric connectivity index: a novel highly discriminating topological descriptor for structure–property and structure–activity studiesJ Chem Inf Comput Sci19973722732821:CAS:528:DyaK2sXitVCkur8%3D10.1021/ci960049h – reference: YapCWPaDEL-Descriptor: an open source software to calculate molecular descriptors and fingerprintsJ Comput Chem2011327146614741:CAS:528:DC%2BC3MXjsF2isLc%3D10.1002/jcc.21707 – reference: KanehisaMFurumichiMTanabeMSatoYMorishimaKKEGG: new perspectives on genomes, pathways, diseases and drugsNucleic Acids Res201745D1D353D3611:CAS:528:DC%2BC1cXhslWgsrw%3D10.1093/nar/gkw1092 – reference: University of Tübingen: BlueDesc. http://www.ra.cs.uni-tuebingen.de/software/bluedesc/. Accessed 17 Aug 2017 – reference: TodeschiniRConsonniVMolecular descriptors for chemoinformatics2009WeinheimWiley-VCH10.1002/9783527628766 – reference: PavlovDRybalkinMKarulinBKozhevnikovMSavelyevAChurinovAIndigo: universal cheminformatics APIJ Cheminform201131P410.1186/1758-2946-3-S1-P4 – reference: CaoD-SLiangY-ZYanJTanG-SXuQ-SLiuSPyDPI: freely available Python package for chemoinformatics, bioinformatics, and chemogenomics studiesJ Chem Inf Model20135311308630961:CAS:528:DC%2BC3sXhsVKhu7bK10.1021/ci400127q – reference: O’BoyleNMBanckMJamesCAMorleyCVandermeerschTHutchisonGROpen Babel: an open chemical toolboxJ Cheminform2011313310.1186/1758-2946-3-33 – reference: GhoseAKCrippenGMAtomic physicochemical parameters for three-dimensional-structure-directed quantitative structure-activity relationships. 2. Modeling dispersive and hydrophobic interactionsJ Chem Inf Comput Sci198727121351:CAS:528:DyaL2sXotl2htg%3D%3D10.1021/ci00053a005 – reference: Landrum G. RDKit: open-source cheminformatics. http://www.rdkit.org – reference: O’BoyleNMHutchisonGRCinfony—combining Open Source cheminformatics toolkits behind a common interfaceChem Cent J2008212410.1186/1752-153X-2-24 – reference: TrinajstićNNikolićSMihalićZOn computing the molecular detour matrixInt J Quantum Chem199765541541910.1002/(SICI)1097-461X(1997)65:5<415::AID-QUA6>3.0.CO;2-Z – reference: IvanciucOBalabanATDesign of topological indices. Part 8. Path matrices and derived molecular graph invariantsMATCH Commun MathComput Chem1994301411521:CAS:528:DyaK2cXntVShsLw%3D – reference: WangRFuYLaiLA new atom-additive method for calculating partition coefficientsJ Chem Inf Comput Sci19973736156211:CAS:528:DyaK2sXivFKluro%3D10.1021/ci960169p – reference: CaoD-SXuQ-SHuQ-NLiangY-ZChemoPy: freely available Python package for computational biology and chemoinformaticsBioinformatics2013298109210941:CAS:528:DC%2BC3sXlvVKitr0%3D10.1093/bioinformatics/btt105 – reference: Anaconda Cloud. https://anaconda.org/. Accessed 19 May 2017 – reference: BalabanATCiubotariuDMedeleanuMTopological indices and real number vertex invariants based on graph eigenvalues or eigenvectorsJ Chem Inf Comput Sci19913145175231:CAS:528:DyaK3MXmtlWgtLg%3D10.1021/ci00004a014 – reference: StantonDTJursPCDevelopment and use of charged partial surface area structural descriptors in computer-assisted quantitative structure–property relationship studiesAnal Chem19906221232323291:CAS:528:DyaK3cXlvFSlurs%3D10.1021/ac00220a013 – reference: BertholdMRCebronNDillFKNIME: the Konstanz Information MinerSpringerLink2008 – reference: van der WaltSColbertSCVaroquauxGThe NumPy array: a structure for efficient numerical computationComput Sci Eng2011132223010.1109/MCSE.2011.37 – reference: LoweDMCorbettPTMurray-RustPGlenRCChemical name to structure: OPSIN, an open source solutionJ Chem Inf Model20115137397531:CAS:528:DC%2BC3MXivVCht7o%3D10.1021/ci100384d – ident: 258_CR20 – volume: 7 start-page: 60 issue: 1 year: 2015 ident: 258_CR25 publication-title: J Cheminform doi: 10.1186/s13321-015-0109-z – ident: 258_CR24 – volume: 37 start-page: 273 issue: 2 year: 1997 ident: 258_CR4 publication-title: J Chem Inf Comput Sci doi: 10.1021/ci960049h – ident: 258_CR22 – volume: 65 start-page: 415 issue: 5 year: 1997 ident: 258_CR31 publication-title: Int J Quantum Chem doi: 10.1002/(SICI)1097-461X(1997)65:5<415::AID-QUA6>3.0.CO;2-Z – volume: 27 start-page: 21 issue: 1 year: 1987 ident: 258_CR3 publication-title: J Chem Inf Comput Sci doi: 10.1021/ci00053a005 – volume: 13 start-page: 22 issue: 2 year: 2011 ident: 258_CR27 publication-title: Comput Sci Eng doi: 10.1109/MCSE.2011.37 – ident: 258_CR28 – volume: 3 start-page: P4 issue: 1 year: 2011 ident: 258_CR19 publication-title: J Cheminform doi: 10.1186/1758-2946-3-S1-P4 – volume-title: RapidMiner: data mining use cases and business analytics applications year: 2013 ident: 258_CR14 – volume: 29 start-page: 1092 issue: 8 year: 2013 ident: 258_CR8 publication-title: Bioinformatics doi: 10.1093/bioinformatics/btt105 – volume: 37 start-page: 615 issue: 3 year: 1997 ident: 258_CR2 publication-title: J Chem Inf Comput Sci doi: 10.1021/ci960169p – volume: 2 start-page: 24 issue: 1 year: 2008 ident: 258_CR11 publication-title: Chem Cent J doi: 10.1186/1752-153X-2-24 – volume: 19 start-page: 453 issue: 6 year: 2005 ident: 258_CR23 publication-title: J Comput Aided Mol Des doi: 10.1007/s10822-005-8694-y – volume: 32 start-page: 1466 issue: 7 year: 2011 ident: 258_CR6 publication-title: J Comput Chem doi: 10.1002/jcc.21707 – ident: 258_CR17 – volume: 45 start-page: D353 issue: D1 year: 2017 ident: 258_CR32 publication-title: Nucleic Acids Res doi: 10.1093/nar/gkw1092 – volume: 56 start-page: 237 issue: 2 year: 2006 ident: 258_CR12 publication-title: MATCH Commun Math Comput Chem – volume-title: Molecular descriptors for chemoinformatics year: 2009 ident: 258_CR1 doi: 10.1002/9783527628766 – volume: 3 start-page: 33 issue: 1 year: 2011 ident: 258_CR16 publication-title: J Cheminform doi: 10.1186/1758-2946-3-33 – volume: 62 start-page: 2323 issue: 21 year: 1990 ident: 258_CR5 publication-title: Anal Chem doi: 10.1021/ac00220a013 – volume: 30 start-page: 141 year: 1994 ident: 258_CR30 publication-title: MATCH Commun MathComput Chem – volume: 43 start-page: 493 issue: 2 year: 2003 ident: 258_CR18 publication-title: J Chem Inf Comput Sci doi: 10.1021/ci025584y – volume: 8 start-page: 34 year: 2016 ident: 258_CR26 publication-title: J Cheminform doi: 10.1186/s13321-016-0146-2 – volume: 31 start-page: 517 issue: 4 year: 1991 ident: 258_CR29 publication-title: J Chem Inf Comput Sci doi: 10.1021/ci00004a014 – volume: 51 start-page: 739 issue: 3 year: 2011 ident: 258_CR21 publication-title: J Chem Inf Model doi: 10.1021/ci100384d – volume: 9 start-page: 113 year: 2013 ident: 258_CR33 publication-title: Biophysics doi: 10.2142/biophysics.9.113 – year: 2008 ident: 258_CR13 publication-title: SpringerLink doi: 10.1007/978-3-540-78246-9_38 – ident: 258_CR7 – volume: 31 start-page: 279 issue: 2 year: 2015 ident: 258_CR10 publication-title: Bioinformatics doi: 10.1093/bioinformatics/btu624 – ident: 258_CR15 – volume: 53 start-page: 3086 issue: 11 year: 2013 ident: 258_CR9 publication-title: J Chem Inf Model doi: 10.1021/ci400127q |
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| Snippet | Molecular descriptors are widely employed to present molecular characteristics in cheminformatics. Various molecular-descriptor-calculation software programs... Abstract Molecular descriptors are widely employed to present molecular characteristics in cheminformatics. Various molecular-descriptor-calculation software... |
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| SubjectTerms | Calculation software Cheminformatics Chemistry Chemistry and Materials Science Computational Biology/Bioinformatics Computer Applications in Chemistry Documentation and Information in Chemistry Molecular descriptor Python QSPR Software Software licensing Suites (Software) Theoretical and Computational Chemistry |
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| Title | Mordred: a molecular descriptor calculator |
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