Works matching IS 17582946 AND DT 2016 AND VI 8

Results: 75

Filtered circular fingerprints improve either prediction or runtime performance while retaining interpretability.

Published in:

Journal of Cheminformatics, 2016, v. 8, n. 1, p. 1, doi. 10.1186/s13321-016-0173-z

By:

Gütlein, Martin;
Kramer, Stefan

Publication type:

Article

Multi‑level meta‑workflows: new concept for regularly occurring tasks in quantum chemistry.

Published in:

Journal of Cheminformatics, 2016, v. 8, p. 1, doi. 10.1186/s13321-016-0169-8

By:

Arshad, Junaid;
Hoffmann, Alexander;
Gesing, Sandra;
Grunzke, Richard;
Krüger, Jens;
Kiss, Tamas;
Herres‑pawlis, Sonja;
Terstyanszky, Gabor

Publication type:

Article

11th German Conference on Chemoinformatics (GCC 2015).

Published in:: 2016
Publication type:: Conference Paper/Materials

Improving chemical similarity ensemble approach in target prediction.

Published in:

Journal of Cheminformatics, 2016, v. 8, n. 1, p. 1, doi. 10.1186/s13321-016-0130-x

By:

Zhonghua Wang;
Lu Liang;
Zheng Yin;
Jianping Lin

Publication type:

Article

ClassyFire: automated chemical classification with a comprehensive, computable taxonomy.

Published in:

Journal of Cheminformatics, 2016, v. 8, n. 1, p. 1, doi. 10.1186/s13321-016-0174-y

By:

Djoumbou Feunang, Yannick;
Eisner, Roman;
Knox, Craig;
Chepelev, Leonid;
Hastings, Janna;
Owen, Gareth;
Fahy, Eoin;
Steinbeck, Christoph;
Subramanian, Shankar;
Bolton, Evan;
Greiner, Russell;
Wishart, David

Publication type:

Article

Similar compounds versus similar conformers: complementarity between PubChem 2-D and 3-D neighboring sets.

Published in:

Journal of Cheminformatics, 2016, v. 8, n. 1, p. 1, doi. 10.1186/s13321-016-0163-1

By:

Kim, Sunghwan;
Bolton, Evan;
Bryant, Stephen

Publication type:

Article

Effects of using structured templates for recalling chemistry experiments.

Published in:

Journal of Cheminformatics, 2016, v. 8, n. 1, p. 1, doi. 10.1186/s13321-016-0118-6

By:

Willoughby, Cerys;
Logothetis, Thomas A.;
Frey, Jeremy G.

Publication type:

Article

Bridging experiment and theory: a template for unifying NMR data and electronic structure calculations.

Published in:

Journal of Cheminformatics, 2016, v. 8, n. 1, p. 1, doi. 10.1186/s13321-016-0120-z

By:

Brown, David M. L.;
Cho, Herman;
de Jong, Wibe A.

Publication type:

Article

Recognizing chemicals in patents: a comparative analysis.

Published in:

Journal of Cheminformatics, 2016, v. 8, p. 1, doi. 10.1186/s13321-016-0172-0

By:

Habibi, Maryam;
Wiegandt, David;
Schmedding, Florian;
Leser, Ulf

Publication type:

Article

NEEMP: software for validation, accurate calculation and fast parameterization of EEM charges.

Published in:

Journal of Cheminformatics, 2016, v. 8, p. 1, doi. 10.1186/s13321-016-0171-1

By:

Raček, Tomá;
Pazúriková, Jana;
Svobodová, Radka;
ková, Vaře;
Geidl, Stanislav;
Křenek, Ale;
Falginella, Francesco Luca;
Horský, Vladimír;
Hejret, Václav;
Koča, Jaroslav

Publication type:

Article

Benchmark of four popular virtual screening programs: construction of the active/ decoy dataset remains a major determinant of measured performance.

Published in:

Journal of Cheminformatics, 2016, v. 8, p. 1, doi. 10.1186/s13321-016-0167-x

By:

Chaput, Ludovic;
Martinez-Sanz, Juan;
Saettel, Nicolas;
Mouawad, Liliane

Publication type:

Article

The Open Spectral Database: an open platform for sharing and searching spectral data.

Published in:

Journal of Cheminformatics, 2016, v. 8, p. 1, doi. 10.1186/s13321-016-0170-2

By:

Chalk, Stuart J.

Publication type:

Article

SciData: a data model and ontology for semantic representation of scientific data.

Published in:

Journal of Cheminformatics, 2016, v. 8, p. 1, doi. 10.1186/s13321-016-0168-9

By:

Chalk, Stuart J.

Publication type:

Article

Computational methods for prediction of in vitro effects of new chemical structures.

Published in:

Journal of Cheminformatics, 2016, v. 8, p. 1, doi. 10.1186/s13321-016-0162-2

By:

Banerjee, Priyanka;
Siramshetty, Vishal B.;
Drwal, Malgorzata N.;
Preissner, Robert

Publication type:

Article

Improving chemical disease relation extraction with rich features and weakly labeled data.

Published in:

Journal of Cheminformatics, 2016, v. 8, p. 1, doi. 10.1186/s13321-016-0165-z

By:

Yifan Peng;
Chih-Hsuan Wei;
Zhiyong Lu

Publication type:

Article

Jmol SMILES and Jmol SMARTS: specifications and applications.

Published in:

Journal of Cheminformatics, 2016, v. 8, p. 1, doi. 10.1186/s13321-016-0160-4

By:

Hanson, Robert M.

Publication type:

Article

An ensemble model of QSAR tools for regulatory risk assessment.

Published in:

Journal of Cheminformatics, 2016, v. 8, p. 1, doi. 10.1186/s13321-016-0164-0

By:

Pradeep, Prachi;
Povinelli, Richard J.;
White, Shannon;
Merrill, Stephen J.

Publication type:

Article

Mixtures, metabolites, ionic liquids: a new measure to evaluate similarity between complex chemical systems.

Published in:

Journal of Cheminformatics, 2016, v. 8, p. 1, doi. 10.1186/s13321-016-0159-x

By:

Mauri, Andrea;
Ballabio, Davide;
Todeschini, Roberto;
Consonni, Viviana

Publication type:

Article

XMetDB: an open access database for xenobiotic metabolism.

Published in:

Journal of Cheminformatics, 2016, v. 8, p. 1, doi. 10.1186/s13321-016-0161-3

By:

Spjuth, Ola;
Rydberg, Patrik;
Willighagen, Egon L.;
Evelo, Chris T.;
Jeliazkova, Nina

Publication type:

Article

Rocker: Open source, easy-to-use tool for AUC and enrichment calculations and ROC visualization.

Published in:

Journal of Cheminformatics, 2016, v. 8, p. 1, doi. 10.1186/s13321-016-0158-y

By:

Lätti, Sakari;
Niinivehmas, Sanna;
Pentikäinen, Olli T.

Publication type:

Article

Ligand-based virtual screening interface between PyMOL and LiSiCA.

Published in:

Journal of Cheminformatics, 2016, v. 8, p. 1, doi. 10.1186/s13321-016-0157-z

By:

Dilip, Athira;
Lešnik, Samo;
Štular, Tanja;
Janežič, Dušanka;
Konc, Janez

Publication type:

Article

Post-acquisition iltering of salt cluster artefacts for LC-MS based human metabolomic studies.

Published in:

Journal of Cheminformatics, 2016, v. 8, p. 1, doi. 10.1186/s13321-016-0156-0

By:

McMillan, A.;
Renaud, J. B.;
Gloor, G. B.;
Reid, G.;
Sumarah, M. W.

Publication type:

Article

Discriminating agonist and antagonist ligands of the nuclear receptors using 3D-pharmacophores.

Published in:

Journal of Cheminformatics, 2016, v. 8, p. 1, doi. 10.1186/s13321-016-0154-2

By:

Lagarde, Nathalie;
Delahaye, Solenne;
Zagury, Jean-François;
Montes, Matthieu

Publication type:

Article

Molmil: a molecular viewer for the PDB and beyond.

Published in:

Journal of Cheminformatics, 2016, v. 8, p. 1, doi. 10.1186/s13321-016-0155-1

By:

Bekker, Gert-Jan;
Haruki Nakamura;
Kinjo, Akira R.

Publication type:

Article

An activity canyon characterization of the pharmacological topography.

Published in:

Journal of Cheminformatics, 2016, v. 8, p. 1, doi. 10.1186/s13321-016-0153-3

By:

Kulkarni, Varsha S.;
Wild, David J.

Publication type:

Article

ILPC: simple chemometric tool supporting the design of ionic liquids.

Published in:

Journal of Cheminformatics, 2016, v. 8, p. 1, doi. 10.1186/s13321-016-0152-4

By:

Barycki, Maciej;
Sosnowska, Anita;
Piotrowska, Magdalena;
Urbaszek, Piotr;
Rybinska, Anna;
Grzonkowska, Monika;
Puzyn, Tomasz

Publication type:

Article

Large-scale ligand-based predictive modelling using support vector machines.

Published in:

Journal of Cheminformatics, 2016, v. 8, p. 1, doi. 10.1186/s13321-016-0151-5

By:

Alvarsson, Jonathan;
Lampa, Samuel;
Schaal, Wesley;
Andersson, Claes;
Wikberg, Jarl E. S.;
Spjuth, Ola

Publication type:

Article

bSiteFinder, an improved protein-binding sites prediction server based on structural alignment: more accurate and less time-consuming.

Published in:

Journal of Cheminformatics, 2016, v. 8, n. 1, p. 1, doi. 10.1186/s13321-016-0149-z

By:

Gao, Jun;
Zhang, Qingchen;
Liu, Min;
Zhu, Lixin;
Wu, Dingfeng;
Cao, Zhiwei;
Zhu, Ruixin

Publication type:

Article

Terminology spectrum analysis of natural-language chemical documents: term-like phrases retrieval routine.

Published in:

Journal of Cheminformatics, 2016, v. 8, n. 1, p. 1, doi. 10.1186/s13321-016-0136-4

By:

Alperin, Boris;
Kuzmin, Andrey;
Ilina, Ludmila;
Gusev, Vladimir;
Salomatina, Natalia;
Parmon, Valentin

Publication type:

Article

Cheminformatics analysis of the AR agonist and antagonist datasets in PubChem.

Published in:

Journal of Cheminformatics, 2016, v. 8, p. 1, doi. 10.1186/s13321-016-0150-6

By:

Ming Hao;
Bryant, Stephen H.;
Yanli Wang

Publication type:

Article

Comparing structural fingerprints using a literature-based similarity benchmark.

Published in:

Journal of Cheminformatics, 2016, v. 8, n. 1, p. 1, doi. 10.1186/s13321-016-0148-0

By:

O'Boyle, Noel;
Sayle, Roger

Publication type:

Article

Leveraging 3D chemical similarity, target and phenotypic data in the identification of drug-protein and drug-adverse effect associations.

Published in:

Journal of Cheminformatics, 2016, v. 8, p. 1, doi. 10.1186/s13321-016-0147-1

By:

Vilar, Santiago;
Hripcsak, George

Publication type:

Article

BioTriangle: a web-accessible platform for generating various molecular representations for chemicals, proteins, DNAs/RNAs and their interactions.

Published in:

Journal of Cheminformatics, 2016, v. 8, n. 1, p. 1, doi. 10.1186/s13321-016-0146-2

By:

Dong, Jie;
Yao, Zhi-Jiang;
Wen, Ming;
Zhu, Min-Feng;
Wang, Ning-Ning;
Miao, Hong-Yu;
Lu, Ai-Ping;
Zeng, Wen-Bin;
Cao, Dong-Sheng

Publication type:

Article

IDAAPM: integrated database of ADMET and adverse effects of predictive modeling based on FDA approved drug data.

Published in:

Journal of Cheminformatics, 2016, v. 8, n. 1, p. 1, doi. 10.1186/s13321-016-0141-7

By:

Legehar, Ashenafi;
Xhaard, Henri;
Ghemtio, Leo

Publication type:

Article

Literature information in PubChem: associations between PubChem records and scientific articles.

Published in:

Journal of Cheminformatics, 2016, v. 8, n. 1, p. 1, doi. 10.1186/s13321-016-0142-6

By:

Kim, Sunghwan;
Thiessen, Paul;
Cheng, Tiejun;
Yu, Bo;
Shoemaker, Benjamin;
Wang, Jiyao;
Bolton, Evan;
Wang, Yanli;
Bryant, Stephen

Publication type:

Article

Advanced SPARQL querying in small molecule databases.

Published in:

Journal of Cheminformatics, 2016, v. 8, n. 1, p. 1, doi. 10.1186/s13321-016-0144-4

By:

Galgonek, Jakub;
Hurt, Tomáš;
Michlíková, Vendula;
Onderka, Petr;
Schwarz, Jan;
Vondrášek, Jiří

Publication type:

Article

Are the physicochemical properties of antibacterial compounds really different from other drugs?

Published in:

Journal of Cheminformatics, 2016, v. 8, n. 1, p. 1, doi. 10.1186/s13321-016-0143-5

By:

Ebejer, Jean-Paul;
Charlton, Michael H.;
Finn, Paul W.

Publication type:

Article

Badapple: promiscuity patterns from noisy evidence.

Published in:

Journal of Cheminformatics, 2016, v. 8, n. 1, p. 1, doi. 10.1186/s13321-016-0137-3

By:

Yang, Jeremy J.;
Ursu, Oleg;
Lipinski, Christopher A.;
Sklar, Larry A.;
Oprea, Tudor I.;
Bologa, Cristian G.

Publication type:

Article

Erratum to: Impact of similarity threshold on the topology of molecular similarity networks and clustering outcomes.

Published in:

2016

By:

Zahoránszky-Kőhalmi, Gergely;
Bologa, Cristian;
Ursu, Oleg;
Oprea, Tudor

Publication type:

Erratum

AutoDock VinaXB: implementation of XBSF, new empirical halogen bond scoring function, into AutoDock Vina.

Published in:

Journal of Cheminformatics, 2016, v. 8, n. 1, p. 1, doi. 10.1186/s13321-016-0139-1

By:

Koebel, Mathew;
Schmadeke, Grant;
Posner, Richard;
Sirimulla, Suman

Publication type:

Article

'Ask Ernö': a self-learning tool for assignment and prediction of nuclear magnetic resonance spectra.

Published in:

Journal of Cheminformatics, 2016, v. 8, n. 1, p. 1, doi. 10.1186/s13321-016-0134-6

By:

Castillo, Andrés;
Bernal, Andrés;
Dieden, Reiner;
Patiny, Luc;
Wist, Julien

Publication type:

Article

Web-based 3D-visualization of the DrugBank chemical space.

Published in:

Journal of Cheminformatics, 2016, v. 8, n. 1, p. 1, doi. 10.1186/s13321-016-0138-2

By:

Awale, Mahendra;
Reymond, Jean-Louis

Publication type:

Article

A machine learning correction for DFT non-covalent interactions based on the S22, S66 and X40 benchmark databases.

Published in:

Journal of Cheminformatics, 2016, v. 8, n. 1, p. 1, doi. 10.1186/s13321-016-0133-7

By:

Gao, Ting;
Li, Hongzhi;
Li, Wenze;
Li, Lin;
Fang, Chao;
Li, Hui;
Hu, LiHong;
Lu, Yinghua;
Su, Zhong-Min

Publication type:

Article

Ligand cluster-based protein network and ePlatton, a multi-target ligand finder.

Published in:

Journal of Cheminformatics, 2016, v. 8, n. 1, p. 1, doi. 10.1186/s13321-016-0135-5

By:

Du, Yu;
Shi, Tieliu

Publication type:

Article

Terminology spectrum analysis of natural-language chemical documents: term-like phrases retrieval routine.

Published in:

Journal of Cheminformatics, 2016, v. 8, n. 1, p. 1, doi. 10.1186/s13321-016-0136-4

By:

Alperin, Boris;
Kuzmin, Andrey;
Ilina, Ludmila;
Gusev, Vladimir;
Salomatina, Natalia;
Parmon, Valentin

Publication type:

Article

Selectivity profiling of BCRP versus P-gp inhibition: from automated collection of polypharmacology data to multi-label learning.

Published in:

Journal of Cheminformatics, 2016, v. 8, n. 1, p. 1, doi. 10.1186/s13321-016-0121-y

By:

Montanari, Floriane;
Zdrazil, Barbara;
Digles, Daniela;
Ecker, Gerhard F.

Publication type:

Article

Collaborative decision support and documentation in chemical safety with KnowSEC.

Published in:

Journal of Cheminformatics, 2016, v. 8, n. 1, p. 1, doi. 10.1186/s13321-016-0132-8

By:

Baumeister, Joachim;
Striffler, Albrecht;
Brandt, Marc;
Neumann, Michael

Publication type:

Article

Geomfinder: a multi-feature identifier of similar three-dimensional protein patterns: a ligand-independent approach.

Published in:

Journal of Cheminformatics, 2016, v. 8, n. 1, p. 1, doi. 10.1186/s13321-016-0131-9

By:

Núñez-Vivanco, Gabriel;
Valdés-Jiménez, Alejandro;
Besoaín, Felipe;
Reyes-Parada, Miguel

Publication type:

Article

11th German Conference on Chemoinformatics (GCC 2015).

Published in:

2016

By:

Fechner, Uli;
Graaf, Chris;
Torda, Andrew;
Güssregen, Stefan;
Evers, Andreas;
Matter, Hans;
Hessler, Gerhard;
Richmond, Nicola;
Schmidtke, Peter;
Segler, Marwin;
Waller, Mark;
Pleik, Stefanie;
Shea, Joan-Emma;
Levine, Zachary;
Mullen, Ryan;
Broek, Karina;
Epple, Matthias;
Kuhn, Hubert;
Truszkowski, Andreas;
Zielesny, Achim

Publication type:

Abstract

Supercell program: a combinatorial structure-generation approach for the local-level modeling of atomic substitutions and partial occupancies in crystals.

Published in:

Journal of Cheminformatics, 2016, v. 8, n. 1, p. 1, doi. 10.1186/s13321-016-0129-3

By:

Okhotnikov, Kirill;
Charpentier, Thibault;
Cadars, Sylvian

Publication type:

Article