Works matching IS 17582946 AND DT 2015 AND VI 7

Results: 65

An in silico MS/MS library for automatic annotation of novel FAHFA lipids.

Published in:

Journal of Cheminformatics, 2015, v. 7, p. 1, doi. 10.1186/s13321-015-0104-4

By:

Yan Ma;
Kind, Tobias;
Vaniya, Arpana;
Gennity, Ingrid;
Fahrmann, Johannes F.;
Fiehn, Oliver

Publication type:

Article

Accurate and efficient target prediction using a potency-sensitive influence-relevance voter.

Published in:

Journal of Cheminformatics, 2015, v. 7, p. 1, doi. 10.1186/s13321-015-0110-6

By:

Lusci, Alessandro;
Fooshee, David;
Browning, Michael;
Swamidass, Joshua;
Baldi, Pierre

Publication type:

Article

A reliable computational workflow for the selection of optimal screening libraries.

Published in:

Journal of Cheminformatics, 2015, v. 7, p. 1, doi. 10.1186/s13321-015-0108-0

By:

Gilad, Yocheved;
Nadassy, Katalin;
Senderowitz, Hanoch

Publication type:

Article

Accuracy enhancement in the estimation of molecular hydration free energies by implementing the intramolecular hydrogen bond effects.

Published in:

Journal of Cheminformatics, 2015, v. 7, p. 1, doi. 10.1186/s13321-015-0106-2

By:

Kee-Choo Chung;
Hwangseo Park

Publication type:

Article

High-quality and universal empirical atomic charges for chemoinformatics applications.

Published in:

Journal of Cheminformatics, 2015, v. 7, p. 1, doi. 10.1186/s13321-015-0107-1

By:

Geidl, Stanislav;
Bouchal, Tomáš;
Raèek, Tomáš;
Vaøeková, Radka Svobodová;
Hejret, Václav;
Křenek, Aleš;
Abagyan, Ruben;
Koèa, Jaroslav

Publication type:

Article

Smiles2Monomers: a link between chemical and biological structures for polymers.

Published in:

Journal of Cheminformatics, 2015, v. 7, p. 1, doi. 10.1186/s13321-015-0111-5

By:

Dufresne, Yoann;
Noé, Laurent;
Leclère, Valérie;
Pupin, Maude

Publication type:

Article

A note on utilising binary features as ligand descriptors.

Published in:

Journal of Cheminformatics, 2015, v. 7, p. 1, doi. 10.1186/s13321-015-0105-3

By:

Mussa, Hamse Y.;
Mitchell, John B. O.;
Glen, Robert C.

Publication type:

Article

A fast topological analysis algorithm for large-scale similarity evaluations of ligands and binding pockets.

Published in:

Journal of Cheminformatics, 2015, v. 7, p. 1, doi. 10.1186/s13321-015-0091-5

By:

ElGamacy, Mohammad;
Van Meervelt, Luc

Publication type:

Article

ChemDes: an integrated web-based platform for molecular descriptor and fingerprint computation.

Published in:

Journal of Cheminformatics, 2015, v. 7, p. 1, doi. 10.1186/s13321-015-0109-z

By:

Jie Dong;
Dong-Sheng Cao;
Hong-Yu Miao;
Shao Liu;
Bai-Chuan Deng;
Yong-Huan Yun;
Ning-Ning Wang;
Ai-Ping Lu;
Wen-Bin Zeng;
Alex F. Chen

Publication type:

Article

Chemozart: a web-based 3D molecular structure editor and visualizer platform.

Published in:

Journal of Cheminformatics, 2015, v. 7, p. 1, doi. 10.1186/s13321-015-0101-7

By:

Mohebifar, Mohamad;
Sajadi, Fatemehsadat

Publication type:

Article

Target enhanced 2D similarity search by using explicit biological activity annotations and profiles.

Published in:

Journal of Cheminformatics, 2015, v. 7, p. 1, doi. 10.1186/s13321-015-0103-5

By:

Xiang Yu;
Geer, Lewis Y.;
Lianyi Han;
Bryant, Stephen H.

Publication type:

Article

RRegrs: an R package for computer-aided model selection with multiple regression models.

Published in:

Journal of Cheminformatics, 2015, v. 7, p. 1, doi. 10.1186/s13321-015-0094-2

By:

Tsiliki, Georgia;
Munteanu, Cristian R.;
Seoane, Jose A.;
Fernandez-Lozano, Carlos;
Sarimveis, Haralambos;
Willighagen, Egon L.

Publication type:

Article

Ambiguity of non‑systematic chemical identifiers within and between small‑molecule databases.

Published in:

Journal of Cheminformatics, 2015, v. 7, p. 1, doi. 10.1186/s13321-015-0102-6

By:

Akhondi, Saber A.;
Muresan, Sorel;
Williams, J.;
Kors, Jan A.

Publication type:

Article

Predictiveness curves in virtual screening.

Published in:

Journal of Cheminformatics, 2015, v. 7, p. 1, doi. 10.1186/s13321-015-0100-8

By:

Empereur-mot, Charly;
Guillemain, Hélène;
Latouche, Aurélien;
Zagury, Jean-François;
Viallon, Vivian;
Montes, Matthieu

Publication type:

Article

Target prediction utilising negative bioactivity data covering large chemical space.

Published in:

Journal of Cheminformatics, 2015, v. 7, p. 1, doi. 10.1186/s13321-015-0098-y

By:

Mervin, Lewis H.;
Afzal, Avid M.;
Drakakis, Georgios;
Lewis, Richard;
Engkvist, Ola;
Bender, Andreas

Publication type:

Article

AtomicChargeCalculator: interactive web-based calculation of atomic charges in large biomolecular complexes and drug-like molecules.

Published in:

Journal of Cheminformatics, 2015, v. 7, p. 1, doi. 10.1186/s13321-015-0099-x

By:

Ionescu, Crina-Maria;
Sehnal, David;
Falginella, Francesco L.;
Pant, Purbaj;
Pravda, Lukáš;
Bouchal, Tomáš;
Vařeková, Radka Svobodová;
Geidl, Stanislav;
Koča, Jaroslav

Publication type:

Article

Managing expectations: assessment of chemistry databases generated by automated extraction of chemical structures from patents.

Published in:

Journal of Cheminformatics, 2015, v. 7, n. 1, p. 1, doi. 10.1186/s13321-015-0097-z

By:

Senger, Stefan;
Bartek, Luca;
Papadatos, George;
Gaulton, Anna

Publication type:

Article

Synergy Maps: exploring compound combinations using network-based visualization.

Published in:

Journal of Cheminformatics, 2015, v. 7, n. 1, p. 1, doi. 10.1186/s13321-015-0090-6

By:

Lewis, Richard;
Guha, Rajarshi;
Korcsmaros, Tamás;
Bender, Andreas

Publication type:

Article

Modeling enzyme-ligand binding in drug discovery.

Published in:

Journal of Cheminformatics, 2015, v. 7, n. 1, p. 1, doi. 10.1186/s13321-015-0096-0

By:

Konc, Janez;
Lešnik, Samo;
Janežic, Dušanka

Publication type:

Article

InChI, the IUPAC International Chemical Identifier.

Published in:

2015

By:

Heller, Stephen R.;
McNaught, Alan;
Pletnev, Igor;
Stein, Stephen;
Tchekhovskoi, Dmitrii

Publication type:

Product Review

Standards-based curation of a decade-old digital repository dataset of molecular information.

Published in:

Journal of Cheminformatics, 2015, v. 7, n. 1, p. 1, doi. 10.1186/s13321-015-0093-3

By:

Harvey, Matthew J.;
Mason, Nicholas J.;
McLean, Andrew;
Murray-Rust, Peter;
Rzepa, Henry S.;
Stewart, James J. P.

Publication type:

Article

Optimizing drug–target interaction prediction based on random walk on heterogeneous networks.

Published in:

Journal of Cheminformatics, 2015, v. 7, n. 1, p. 1, doi. 10.1186/s13321-015-0089-z

By:

Seal, Abhik;
Yong-Yeol Ahn;
Wild, David J.

Publication type:

Article

A fast topological analysis algorithm for large-scale similarity evaluations of ligands and binding pockets.

Published in:

Journal of Cheminformatics, 2015, v. 7, n. 1, p. 1, doi. 10.1186/s13321-015-0091-5

By:

ElGamacy, Mohammad;
Van Meervelt, Luc

Publication type:

Article

BCL::CONF: small molecule conformational sampling using a knowledge based rotamer library.

Published in:

Journal of Cheminformatics, 2015, v. 7, n. 1, p. 1, doi. 10.1186/s13321-015-0095-1

By:

Kothiwale, Sandeepkumar;
Mendenhall, Jeffrey L.;
Meiler, Jens

Publication type:

Article

Robust optimization of SVM hyperparameters in the classification of bioactive compounds.

Published in:

Journal of Cheminformatics, 2015, v. 7, n. 1, p. 1, doi. 10.1186/s13321-015-0088-0

By:

Czarnecki, Wojciech M.;
Podlewska, Sabina;
Bojarski, Andrzej J.

Publication type:

Article

PubChem structure-activity relationship (SAR) clusters.

Published in:

Journal of Cheminformatics, 2015, v. 7, n. 1, p. 1, doi. 10.1186/s13321-015-0070-x

By:

Sunghwan Kim;
Lianyi Han;
Bo Yu;
Hähnke, Volker D.;
Bolton, Evan E.;
Bryant, Stephen H.

Publication type:

Article

Visual analytics in cheminformatics: user-supervised descriptor selection for QSAR methods.

Published in:

Journal of Cheminformatics, 2015, v. 7, n. 1, p. 1, doi. 10.1186/s13321-015-0092-4

By:

Martínez, María Jimena;
Ponzoni, Ignacio;
Díaz, Mónica F.;
Vazquez, Gustavo E.;
Soto, Axel J.

Publication type:

Article

Metrabase: a cheminformatics and bioinformatics database for small molecule transporter data analysis and (Q)SAR modeling.

Published in:

Journal of Cheminformatics, 2015, v. 7, n. 1, p. 1, doi. 10.1186/s13321-015-0083-5

By:

Mak, Lora;
Marcus, David;
Howlett, Andrew;
Yarova, Galina;
Duchateau, Guus;
Klaffke, Werner;
Bender, Andreas;
Glen, Robert C.

Publication type:

Article

MINEs: open access databases of computationally predicted enzyme promiscuity products for untargeted metabolomics.

Published in:

Journal of Cheminformatics, 2015, v. 7, n. 1, p. 1, doi. 10.1186/s13321-015-0087-1

By:

Jeffryes, James G.;
Colastani, Ricardo L.;
Elbadawi-Sidhu, Mona;
Kind, Tobias;
Niehaus, Thomas D.;
Broadbelt, Linda J.;
Hanson, Andrew D.;
Fiehn, Oliver;
Tyo, Keith E. J.;
Henry, Christopher S.

Publication type:

Article

QSAR DataBank repository: open and linked qualitative and quantitative structure--activity relationship models.

Published in:

Journal of Cheminformatics, 2015, v. 7, n. 1, p. 1, doi. 10.1186/s13321-015-0082-6

By:

Ruusmann, V.;
Sild, S.;
Maran, U.

Publication type:

Article

SANCDB: a South African natural compound database.

Published in:

Journal of Cheminformatics, 2015, v. 7, n. 1, p. 1, doi. 10.1186/s13321-015-0080-8

By:

Hatherley, Rowan;
Brown, David K.;
Musyoka, Thommas M.;
Penkler, David L.;
Faya, Ngonidzashe;
Lobb, Kevin A.;
Bishop, Özlem Tastan

Publication type:

Article

WikiHyperGlossary (WHG): an information literacy technology for chemistry documents.

Published in:

Journal of Cheminformatics, 2015, v. 7, n. 1, p. 1, doi. 10.1186/s13321-015-0073-7

By:

Bauer, Michael A.;
Berleant, Daniel;
Cornell, Andrew P.;
Belford, Robert E.

Publication type:

Article

Chemically Aware Model Builder (camb): an R package for property and bioactivity modelling of small molecules.

Published in:

Journal of Cheminformatics, 2015, v. 7, n. 1, p. 1, doi. 10.1186/s13321-015-0086-2

By:

Murrell, Daniel S.;
Cortes-Ciriano, Isidro;
van Westen, Gerard J. P.;
Stott, Ian P.;
Bender, Andreas;
Malliavin, Thérèse E.;
Glen, Robert C.

Publication type:

Article

Standards-based metadata procedures for retrieving data for display or mining utilizing persistent (data-DOI) identifiers.

Published in:

Journal of Cheminformatics, 2015, v. 7, n. 1, p. 1, doi. 10.1186/s13321-015-0081-7

By:

Harvey, Matthew J.;
Mason, Nicholas J.;
McLean, Andrew;
Rzepa, Henry S.

Publication type:

Article

PubChem atom environments.

Published in:

Journal of Cheminformatics, 2015, v. 7, n. 1, p. 1, doi. 10.1186/s13321-015-0076-4

By:

Hähnke, Volker D.;
Bolton, Evan E.;
Bryant, Stephen H.

Publication type:

Article

ChemDoodle Web Components: HTML5 toolkit for chemical graphics, interfaces, and informatics.

Published in:

Journal of Cheminformatics, 2015, v. 7, n. 1, p. 1, doi. 10.1186/s13321-015-0085-3

By:

Burger, Melanie C.

Publication type:

Article

PubChemRDF: towards the semantic annotation of PubChem compound and substance databases.

Published in:

Journal of Cheminformatics, 2015, v. 7, n. 1, p. 1, doi. 10.1186/s13321-015-0084-4

By:

Gang Fu;
Batchelor, Colin;
Dumontier, Michel;
Hastings, Janna;
Willighagen, Egon;
Bolton, Evan

Publication type:

Article

The Chemical Validation and Standardization Platform (CVSP): large-scale automated validation of chemical structure datasets.

Published in:

Journal of Cheminformatics, 2015, v. 7, n. 1, p. 1, doi. 10.1186/s13321-015-0072-8

By:

Karapetyan, Karen;
Batchelor, Colin;
Sharpe, David;
Tkachenko, Valery;
Williams, Antony J.

Publication type:

Article

Open Drug Discovery Toolkit (ODDT): a new open-source player in the drug discovery field.

Published in:

Journal of Cheminformatics, 2015, v. 7, n. 1, p. 1, doi. 10.1186/s13321-015-0078-2

By:

Wójcikowski, Maciej;
Zielenkiewicz, Piotr;
Siedlecki, Pawel

Publication type:

Article

ChemDIS: a chemical-disease inference system based on chemical-protein interactions.

Published in:

Journal of Cheminformatics, 2015, v. 7, n. 1, p. 1, doi. 10.1186/s13321-015-0077-3

By:

Chun-Wei Tung

Publication type:

Article

InChI, the IUPAC International Chemical Identifier.

Published in:

Journal of Cheminformatics, 2015, v. 7, n. 1, p. 1, doi. 10.1186/s13321-015-0068-4

By:

Heller, Stephen R.;
McNaught, Alan;
Pletnev, Igor;
Stein, Stephen;
Tchekhovskoi, Dmitrii

Publication type:

Article

Applying DEKOIS 2.0 in structure-based virtual screening to probe the impact of preparation procedures and score normalization.

Published in:

Journal of Cheminformatics, 2015, v. 7, n. 1, p. 1, doi. 10.1186/s13321-015-0074-6

By:

Ibrahim, Tamer M.;
Bauer, Matthias R.;
Boeckler, Frank M.

Publication type:

Article

A practical Java tool for small-molecule compound appraisal.

Published in:

Journal of Cheminformatics, 2015, v. 7, n. 1, p. 1, doi. 10.1186/s13321-015-0079-1

By:

Amani, Parisa;
Sneyd, Todd;
Preston, Sarah;
Young, Neil D.;
Mason, Lyndel;
Bailey, Ulla-Maja;
Baell, Jonathan;
Camp, David;
Gasser, Robin B.;
Gorse, Alain-Dominique;
Taylor, Paul;
Hofmann, Andreas

Publication type:

Article

A multi-label approach to target prediction taking ligand promiscuity into account.

Published in:

Journal of Cheminformatics, 2015, v. 7, n. 1, p. 1, doi. 10.1186/s13321-015-0071-9

By:

Afzal, Avid M.;
Mussa, Hamse Y.;
Turner, Richard E.;
Bender, Andreas;
Glen, Robert C.

Publication type:

Article

Why is Tanimoto index an appropriate choice for fingerprint-based similarity calculations?

Published in:

Journal of Cheminformatics, 2015, v. 7, n. 1, p. 1, doi. 10.1186/s13321-015-0069-3

By:

Bajusz, Dávid;
Rácz, Anita;
Héberger, Károly

Publication type:

Article

Verifying the fully "Laplacianised" posterior Naïve Bayesian approach and more.

Published in:

Journal of Cheminformatics, 2015, v. 7, n. 1, p. 1, doi. 10.1186/s13321-015-0075-5

By:

Mussa, Hamse Y.;
Marcus, David;
Mitchell, John B. O.;
Glen, Robert C.

Publication type:

Article

Calculating an optimal box size for ligand docking and virtual screening against experimental and predicted binding pockets.

Published in:

Journal of Cheminformatics, 2015, v. 7, n. 1, p. 1, doi. 10.1186/s13321-015-0067-5

By:

Feinstein, Wei P.;
Brylinski, Michal

Publication type:

Article

Quantitative modeling of dose-response and drug combination based on pathway network.

Published in:

Journal of Cheminformatics, 2015, v. 7, n. 1, p. 1, doi. 10.1186/s13321-015-0066-6

By:

Jiangyong Gu;
Xinzhuang Zhang;
Yimin Ma;
Na Li;
Fang Luo;
Liang Cao;
Zhenzhong Wang;
Gu Yuan;
Lirong Chen;
Wei Xiao;
Xiaojie Xu

Publication type:

Article

SpeckTackle: JavaScript charts for spectroscopy.

Published in:

Journal of Cheminformatics, 2015, v. 7, n. 1, p. 1, doi. 10.1186/s13321-015-0065-7

By:

Beisken, Stephan;
Conesa, Pablo;
Haug, Kenneth;
Salek, Reza M.;
Steinbeck, Christoph

Publication type:

Article

Proteochemometric modelling coupled to in silico target prediction: an integrated approach for the simultaneous prediction of polypharmacology and binding affinity/potency of small molecules.

Published in:

Journal of Cheminformatics, 2015, v. 7, n. 1, p. 1, doi. 10.1186/s13321-015-0063-9

By:

Paricharak, Shardul;
Cortés-Ciriano, Isidro;
IJzerman, Adriaan P.;
Malliavin, Thérèse E.;
Bender, Andreas

Publication type:

Article