Works matching IS 17582946 AND DT 2016 AND VI 8 AND IP 1

Results: 50

Scaffold analysis of PubChem database as background for hierarchical scaffold-based visualization.

Published in:

Journal of Cheminformatics, 2016, v. 8, n. 1, p. 1, doi. 10.1186/s13321-016-0186-7

By:

Velkoborsky, Jakub;
Hoksza, David

Publication type:

Article

ChemEngine: harvesting 3D chemical structures of supplementary data from PDF files.

Published in:

Journal of Cheminformatics, 2016, v. 8, n. 1, p. 1, doi. 10.1186/s13321-016-0175-x

By:

Karthikeyan, Muthukumarasamy;
Vyas, Renu

Publication type:

Article

osFP: a web server for predicting the oligomeric states of fluorescent proteins.

Published in:

Journal of Cheminformatics, 2016, v. 8, n. 1, p. 1, doi. 10.1186/s13321-016-0185-8

By:

Simeon, Saw;
Shoombuatong, Watshara;
Anuwongcharoen, Nuttapat;
Preeyanon, Likit;
Prachayasittikul, Virapong;
Wikberg, Jarl;
Nantasenamat, Chanin

Publication type:

Article

Utilizing maximal frequent itemsets and social network analysis for HIV data analysis.

Published in:

Journal of Cheminformatics, 2016, v. 8, n. 1, p. 1, doi. 10.1186/s13321-016-0184-9

By:

Koçak, Yunuscan;
Özyer, Tansel;
Alhajj, Reda

Publication type:

Article

Mapping the 3D structures of small molecule binding sites.

Published in:

Journal of Cheminformatics, 2016, v. 8, n. 1, p. 1, doi. 10.1186/s13321-016-0180-0

By:

Meyers, Joshua;
Brown, Nathan;
Blagg, Julian

Publication type:

Article

Prediction of reacting atoms for the major biotransformation reactions of organic xenobiotics.

Published in:

Journal of Cheminformatics, 2016, v. 8, n. 1, p. 1, doi. 10.1186/s13321-016-0183-x

By:

Rudik, Anastasia;
Dmitriev, Alexander;
Lagunin, Alexey;
Filimonov, Dmitry;
Poroikov, Vladimir

Publication type:

Article

LA-iMageS: a software for elemental distribution bioimaging using LA-ICP-MS data.

Published in:

Journal of Cheminformatics, 2016, v. 8, n. 1, p. 1, doi. 10.1186/s13321-016-0178-7

By:

López-Fernández, Hugo;
S. Pessôa, Gustavo;
Arruda, Marco;
Capelo-Martínez, José;
Fdez-Riverola, Florentino;
Glez-Peña, Daniel;
Reboiro-Jato, Miguel

Publication type:

Article

DRABAL: novel method to mine large high-throughput screening assays using Bayesian active learning.

Published in:

Journal of Cheminformatics, 2016, v. 8, n. 1, p. 1, doi. 10.1186/s13321-016-0177-8

By:

Soufan, Othman;
Ba-Alawi, Wail;
Afeef, Moataz;
Essack, Magbubah;
Kalnis, Panos;
Bajic, Vladimir

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

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

Consensus Diversity Plots: a global diversity analysis of chemical libraries.

Published in:

Journal of Cheminformatics, 2016, v. 8, n. 1, p. 1, doi. 10.1186/s13321-016-0176-9

By:

González-Medina, Mariana;
Prieto-Martínez, Fernando;
Owen, John;
Medina-Franco, José

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

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

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

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

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

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

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

11th German Conference on Chemoinformatics (GCC 2015).

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

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

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

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

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

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

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

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

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

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

Published in:

Journal of Cheminformatics, 2016, v. 8, n. 1, p. 1, doi. 10.1186/s13321-016-0127-5

By:

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

Publication type:

Article

DASPfind: new efficient method to predict drug-target interactions.

Published in:

Journal of Cheminformatics, 2016, v. 8, n. 1, p. 1, doi. 10.1186/s13321-016-0128-4

By:

Ba-alawi, Wail;
Soufan, Othman;
Essack, Magbubah;
Kalnis, Panos;
Bajic, Vladimir B.

Publication type:

Article

A graph-based approach to construct target-focused libraries for virtual screening.

Published in:

Journal of Cheminformatics, 2016, v. 8, n. 1, p. 1, doi. 10.1186/s13321-016-0126-6

By:

Naderi, Misagh;
Alvin, Chris;
Yun Ding;
Mukhopadhyay, Supratik;
Brylinski, Michal

Publication type:

Article

Bioalerts: a python library for the derivation of structural alerts from bioactivity and toxicity data sets.

Published in:

Journal of Cheminformatics, 2016, v. 8, n. 1, p. 1, doi. 10.1186/S13321-016-0125-7

By:

Cortes-Ciriano, Isidro

Publication type:

Article

GPURFSCREEN: a GPU based virtual screening tool using random forest classifier.

Published in:

Journal of Cheminformatics, 2016, v. 8, n. 1, p. 1, doi. 10.1186/s13321-016-0124-8

By:

Jayaraj, P. B.;
Ajay, Mathias K.;
Nufail, M.;
Gopakumar, G.;
Jaleel, U. C. A.

Publication type:

Article

libChEBI: an API for accessing the ChEBI database.

Published in:

Journal of Cheminformatics, 2016, v. 8, n. 1, p. 1, doi. 10.1186/s13321-016-0123-9

By:

Swainston, Neil;
Hastings, Janna;
Dekker, Adriano;
Muthukrishnan, Venkatesh;
May, John;
Steinbeck, Christoph;
Mendes, Pedro

Publication type:

Article

Examining the predictive accuracy of the novel 3D N-linear algebraic molecular codifications on benchmark datasets.

Published in:

Journal of Cheminformatics, 2016, v. 8, n. 1, p. 1, doi. 10.1186/s13321-016-0122-x

By:

Garcí-Jacas, César R.;
Contreras-Torres, Ernesto;
Marrero-Ponce, Yovani;
Pupo-Meriño, Mario;
Barigye, Stephen J.;
Cabrera-Leyva, Lisset

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

vSDC: a method to improve early recognition in virtual screening when limited experimental resources are available.

Published in:

Journal of Cheminformatics, 2016, v. 8, n. 1, p. 1, doi. 10.1186/s13321-016-0112-z

By:

Chaput, Ludovic;
Martinez-Sanz, Juan;
Quiniou, Eric;
Rigolet, Pascal;
Saettel, Nicolas;
Mouawad, Liliane

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

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

ADMET evaluation in drug discovery: 15. Accurate prediction of rat oral acute toxicity using relevance vector machine and consensus modeling.

Published in:

Journal of Cheminformatics, 2016, v. 8, n. 1, p. 1, doi. 10.1186/s13321-016-0117-7

By:

Tailong Lei;
Dan Li;
Huiyong Sun;
Tingjun Hou;
Youyong Li;
Yunlong Song

Publication type:

Article

Fragmentation trees reloaded.

Published in:

Journal of Cheminformatics, 2016, v. 8, n. 1, p. 1, doi. 10.1186/s13321-016-0116-8

By:

Böcker, Sebastian;
Dührkop, Kai

Publication type:

Article

MetFrag relaunched: incorporating strategies beyond in silico fragmentation.

Published in:

Journal of Cheminformatics, 2016, v. 8, n. 1, p. 1, doi. 10.1186/s13321-016-0115-9

By:

Ruttkies, Christoph;
Schymanski, Emma L.;
Wolf, Sebastian;
Hollender, Juliane;
Neumann, Steffen

Publication type:

Article

How frequently do clusters occur in hierarchical clustering analysis? A graph theoretical approach to studying ties in proximity.

Published in:

Journal of Cheminformatics, 2016, v. 8, n. 1, p. 1, doi. 10.1186/s13321-016-0114-x

By:

Leal, Wilmer;
Llanos, Eugenio J.;
Restrepo, Guillermo;
Suárez, Carlos F.;
Patarroyo, Manuel Elkin

Publication type:

Article

The development of models to predict melting and pyrolysis point data associated with several hundred thousand compounds mined from PATENTS.

Published in:

Journal of Cheminformatics, 2016, v. 8, n. 1, p. 1, doi. 10.1186/s13321-016-0113-y

By:

Tetko, Igor V.;
Lowe, Daniel M.;
Williams, Antony J.

Publication type:

Article