Volume 8; Issue 1

Journal of Cheminformatics

Volume 8; Issue 1

1

Fragmentation trees reloaded

Böcker, Sebastian, Dührkop, Kai

Journal:

Journal of Cheminformatics

Year:

2016

Language:

english

File:

PDF, 2.72 MB

english, 2016

2

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

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

Journal:

Journal of Cheminformatics

Year:

2016

Language:

english

File:

PDF, 1.93 MB

english, 2016

3

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

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

Journal:

Journal of Cheminformatics

Year:

2016

Language:

english

File:

PDF, 2.14 MB

english, 2016

4

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

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

Journal:

Journal of Cheminformatics

Year:

2016

Language:

english

File:

PDF, 8.11 MB

english, 2016

5

MetFrag relaunched: incorporating strategies beyond in silico fragmentation

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

Journal:

Journal of Cheminformatics

Year:

2016

Language:

english

File:

PDF, 1.80 MB

english, 2016

6

Effects of using structured templates for recalling chemistry experiments

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

Journal:

Journal of Cheminformatics

Year:

2016

Language:

english

File:

PDF, 1.84 MB

english, 2016

7

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

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

Journal:

Journal of Cheminformatics

Year:

2016

Language:

english

File:

PDF, 2.50 MB

english, 2016

8

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

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

Journal:

Journal of Cheminformatics

Year:

2016

Language:

english

File:

PDF, 2.48 MB

english, 2016

9

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

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

Journal:

Journal of Cheminformatics

Year:

2016

Language:

english

File:

PDF, 2.61 MB

english, 2016

10

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

Cortes-Ciriano, Isidro

Journal:

Journal of Cheminformatics

Year:

2016

Language:

english

File:

PDF, 1.26 MB

english, 2016

11

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

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

Journal:

Journal of Cheminformatics

Year:

2016

Language:

english

File:

PDF, 2.53 MB

english, 2016

12

DASPfind: new efficient method to predict drug–target interactions

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

Journal:

Journal of Cheminformatics

Year:

2016

Language:

english

File:

PDF, 1.30 MB

english, 2016

13

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

Okhotnikov, Kirill, Charpentier, Thibault, Cadars, Sylvian

Journal:

Journal of Cheminformatics

Year:

2016

Language:

english

File:

PDF, 2.22 MB

english, 2016

14

Improving chemical similarity ensemble approach in target prediction

Wang, Zhonghua, Liang, Lu, Yin, Zheng, Lin, Jianping

Journal:

Journal of Cheminformatics

Year:

2016

Language:

english

File:

PDF, 1.61 MB

english, 2016

15

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

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

Journal:

Journal of Cheminformatics

Year:

2016

Language:

english

File:

PDF, 3.27 MB

english, 2016

16

Collaborative decision support and documentation in chemical safety with KnowSEC

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

Journal:

Journal of Cheminformatics

Year:

2016

Language:

english

File:

PDF, 3.00 MB

english, 2016

17

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

Koebel, Mathew R., Schmadeke, Grant, Posner, Richard G., Sirimulla, Suman

Journal:

Journal of Cheminformatics

Year:

2016

Language:

english

File:

PDF, 2.05 MB

english, 2016

18

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

Awale, Mahendra, Reymond, Jean-Louis

Journal:

Journal of Cheminformatics

Year:

2016

Language:

english

File:

PDF, 1.75 MB

english, 2016

19

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

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

Journal:

Journal of Cheminformatics

Year:

2016

Language:

english

File:

PDF, 1.71 MB

english, 2016

20

libChEBI: an API for accessing the ChEBI database

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

Journal:

Journal of Cheminformatics

Year:

2016

Language:

english

File:

PDF, 1.73 MB

english, 2016

21

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

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

Journal:

Journal of Cheminformatics

Year:

2016

Language:

english

File:

PDF, 1.63 MB

english, 2016

22

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

Zahoránszky-Kőhalmi, Gergely, Bologa, Cristian G., Oprea, Tudor I.

Journal:

Journal of Cheminformatics

Year:

2016

Language:

english

File:

PDF, 1.65 MB

english, 2016

23

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

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

Journal:

Journal of Cheminformatics

Year:

2016

Language:

english

File:

PDF, 4.50 MB

english, 2016

24

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

Alperin, Boris L., Kuzmin, Andrey O., Ilina, Ludmila Yu., Gusev, Vladimir D., Salomatina, Natalia V., Parmon, Valentin N.

Journal:

Journal of Cheminformatics

Year:

2016

Language:

english

File:

PDF, 5.35 MB

english, 2016

25

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

Castillo, Andrés M., Bernal, Andrés, Dieden, Reiner, Patiny, Luc, Wist, Julien

Journal:

Journal of Cheminformatics

Year:

2016

Language:

english

File:

PDF, 1.46 MB

english, 2016

26

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

Du, Yu, Shi, Tieliu

Journal:

Journal of Cheminformatics

Year:

2016

Language:

english

File:

PDF, 4.03 MB

english, 2016

27

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

Vilar, Santiago, Hripcsak, George

Journal:

Journal of Cheminformatics

Year:

2016

Language:

english

File:

PDF, 1.92 MB

english, 2016

28

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

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

Journal:

Journal of Cheminformatics

Year:

2016

Language:

english

File:

PDF, 2.75 MB

english, 2016

29

Cheminformatics analysis of the AR agonist and antagonist datasets in PubChem

Hao, Ming, Bryant, Stephen H., Wang, Yanli

Journal:

Journal of Cheminformatics

Year:

2016

Language:

english

File:

PDF, 2.88 MB

english, 2016

30

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

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

Journal:

Journal of Cheminformatics

Year:

2016

Language:

english

File:

PDF, 1.57 MB

english, 2016

31

Badapple: promiscuity patterns from noisy evidence

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

Journal:

Journal of Cheminformatics

Year:

2016

Language:

english

File:

PDF, 3.38 MB

english, 2016

32

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

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

Journal:

Journal of Cheminformatics

Year:

2016

Language:

english

File:

PDF, 1.71 MB

english, 2016

33

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

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

Journal:

Journal of Cheminformatics

Year:

2016

Language:

english

File:

PDF, 1.30 MB

english, 2016

34

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

Legehar, Ashenafi, Xhaard, Henri, Ghemtio, Leo

Journal:

Journal of Cheminformatics

Year:

2016

Language:

english

File:

PDF, 3.91 MB

english, 2016

35

Comparing structural fingerprints using a literature-based similarity benchmark

O’Boyle, Noel M., Sayle, Roger A.

Journal:

Journal of Cheminformatics

Year:

2016

Language:

english

File:

PDF, 1.51 MB

english, 2016

36

Ligand-based virtual screening interface between PyMOL and LiSiCA

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

Journal:

Journal of Cheminformatics

Year:

2016

Language:

english

File:

PDF, 1.26 MB

english, 2016

37

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

Raček, Tomáš, Pazúriková, Jana, Svobodová Vařeková, Radka, Geidl, Stanislav, Křenek, Aleš, Falginella, Francesco Luca, Horský, Vladimír, Hejret, Václav, Koča, Jaroslav

Journal:

Journal of Cheminformatics

Year:

2016

Language:

english

File:

PDF, 2.95 MB

english, 2016

38

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

Chalk, Stuart J.

Journal:

Journal of Cheminformatics

Year:

2016

Language:

english

File:

PDF, 4.82 MB

english, 2016

39

ClassyFire: automated chemical classification with a comprehensive, computable taxonomy

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

Journal:

Journal of Cheminformatics

Year:

2016

Language:

english

File:

PDF, 3.51 MB

english, 2016

40

Recognizing chemicals in patents: a comparative analysis

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

Journal:

Journal of Cheminformatics

Year:

2016

Language:

english

File:

PDF, 1.59 MB

english, 2016

41

ILPC: simple chemometric tool supporting the design of ionic liquids

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

Journal:

Journal of Cheminformatics

Year:

2016

Language:

english

File:

PDF, 4.13 MB

english, 2016

42

An ensemble model of QSAR tools for regulatory risk assessment

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

Journal:

Journal of Cheminformatics

Year:

2016

Language:

english

File:

PDF, 1.78 MB

english, 2016

43

An activity canyon characterization of the pharmacological topography

Kulkarni, Varsha S., Wild, David J.

Journal:

Journal of Cheminformatics

Year:

2016

Language:

english

File:

PDF, 2.33 MB

english, 2016

44

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

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

Journal:

Journal of Cheminformatics

Year:

2016

Language:

english

File:

PDF, 2.68 MB

english, 2016

45

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

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

Journal:

Journal of Cheminformatics

Year:

2016

Language:

english

File:

PDF, 1.53 MB

english, 2016

46

A novel applicability domain technique for mapping predictive reliability across the chemical space of a QSAR: reliability-density neighbourhood

Aniceto, Natália, Freitas, Alex A., Bender, Andreas, Ghafourian, Taravat

Journal:

Journal of Cheminformatics

Year:

2016

Language:

english

File:

PDF, 1.74 MB

english, 2016

47

Mapping the 3D structures of small molecule binding sites

Meyers, Joshua, Brown, Nathan, Blagg, Julian

Journal:

Journal of Cheminformatics

Year:

2016

Language:

english

File:

PDF, 3.43 MB

english, 2016

48

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

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

Journal:

Journal of Cheminformatics

Year:

2016

Language:

english

File:

PDF, 1.18 MB

english, 2016

49

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

Velkoborsky, Jakub, Hoksza, David

Journal:

Journal of Cheminformatics

Year:

2016

Language:

english

File:

PDF, 1.54 MB

english, 2016

50

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

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

Journal:

Journal of Cheminformatics

Year:

2016

Language:

english

File:

PDF, 5.54 MB

english, 2016

51

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

Chalk, Stuart J.

Journal:

Journal of Cheminformatics

Year:

2016

Language:

english

File:

PDF, 4.69 MB

english, 2016

52

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

Karthikeyan, Muthukumarasamy, Vyas, Renu

Journal:

Journal of Cheminformatics

Year:

2016

Language:

english

File:

PDF, 1.80 MB

english, 2016

53

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

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

Journal:

Journal of Cheminformatics

Year:

2016

Language:

english

File:

PDF, 1.33 MB

english, 2016

54

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

Arshad, Junaid, Hoffmann, Alexander, Gesing, Sandra, Grunzke, Richard, Krüger, Jens, Kiss, Tamas, Herres-Pawlis, Sonja, Terstyanszky, Gabor

Journal:

Journal of Cheminformatics

Year:

2016

Language:

english

File:

PDF, 2.83 MB

english, 2016

55

Advanced SPARQL querying in small molecule databases

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

Journal:

Journal of Cheminformatics

Year:

2016

Language:

english

File:

PDF, 1.75 MB

english, 2016

56

Jmol SMILES and Jmol SMARTS: specifications and applications

Hanson, Robert M.

Journal:

Journal of Cheminformatics

Year:

2016

Language:

english

File:

PDF, 3.98 MB

english, 2016

57

Consensus Diversity Plots: a global diversity analysis of chemical libraries

González-Medina, Mariana, Prieto-Martínez, Fernando D., Owen, John R., Medina-Franco, José L.

Journal:

Journal of Cheminformatics

Year:

2016

Language:

english

File:

PDF, 1.72 MB

english, 2016

58

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

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

Journal:

Journal of Cheminformatics

Year:

2016

Language:

english

File:

PDF, 2.11 MB

english, 2016

59

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

Kim, Sunghwan, Thiessen, Paul A., Cheng, Tiejun, Yu, Bo, Shoemaker, Benjamin A., Wang, Jiyao, Bolton, Evan E., Wang, Yanli, Bryant, Stephen H.

Journal:

Journal of Cheminformatics

Year:

2016

Language:

english

File:

PDF, 3.53 MB

english, 2016

60

Towards agile large-scale predictive modelling in drug discovery with flow-based programming design principles

Lampa, Samuel, Alvarsson, Jonathan, Spjuth, Ola

Journal:

Journal of Cheminformatics

Year:

2016

Language:

english

File:

PDF, 1.99 MB

english, 2016

61

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

Simeon, Saw, Shoombuatong, Watshara, Anuwongcharoen, Nuttapat, Preeyanon, Likit, Prachayasittikul, Virapong, Wikberg, Jarl E. S., Nantasenamat, Chanin

Journal:

Journal of Cheminformatics

Year:

2016

Language:

english

File:

PDF, 1.49 MB

english, 2016

62

Evolution of DFT studies in view of a scientometric perspective

Haunschild, Robin, Barth, Andreas, Marx, Werner

Journal:

Journal of Cheminformatics

Year:

2016

Language:

english

File:

PDF, 2.39 MB

english, 2016

63

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

Peng, Yifan, Wei, Chih-Hsuan, Lu, Zhiyong

Journal:

Journal of Cheminformatics

Year:

2016

Language:

english

File:

PDF, 1.01 MB

english, 2016

64

Molmil: a molecular viewer for the PDB and beyond

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

Journal:

Journal of Cheminformatics

Year:

2016

Language:

english

File:

PDF, 1.15 MB

english, 2016

65

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

Gütlein, Martin, Kramer, Stefan

Journal:

Journal of Cheminformatics

Year:

2016

Language:

english

File:

PDF, 3.54 MB

english, 2016

66

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

Gergely Zahoránszky-Kőhalmi,Cristian G. Bologa,Oleg Ursu…

Journal:

Journal of Cheminformatics

Year:

2016

Language:

english

File:

PDF, 639 KB

english, 2016

67

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

Yunuscan Koçak,Tansel Özyer,Reda Alhajj

Journal:

Journal of Cheminformatics

Year:

2016

Language:

english

File:

PDF, 2.51 MB

english, 2016

68

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

Sunghwan Kim,Evan E. Bolton,Stephen H. Bryant

Journal:

Journal of Cheminformatics

Year:

2016

Language:

english

File:

PDF, 2.13 MB

english, 2016

69

Programmatic conversion of crystal structures into 3D printable files using Jmol

Vincent F. Scalfani,Antony J. Williams,Valery Tkachenko…

Journal:

Journal of Cheminformatics

Year:

2016

Language:

english

File:

PDF, 1.66 MB

english, 2016

70

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

Anastasia V. Rudik,Alexander V. Dmitriev,Alexey A. Lagunin…

Journal:

Journal of Cheminformatics

Year:

2016

Language:

english

File:

PDF, 1.47 MB

english, 2016

71

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

A. McMillan,J. B. Renaud,G. B. Gloor,G. Reid…

Journal:

Journal of Cheminformatics

Year:

2016

Language:

english

File:

PDF, 2.22 MB

english, 2016

72

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

Andrea Mauri,Davide Ballabio,Roberto Todeschini…

Journal:

Journal of Cheminformatics

Year:

2016

Language:

english

File:

PDF, 929 KB

english, 2016

To build up a library is to create a life. It’s never just a random collection of books.

— Carlos María Domínguez

Official channel

Z-Library Desktop Launcher

Tor version

Z-Library

Z-Library Since 2009 support@z-lib.do

EnglishРусскийEspañolItalianoελληνικάاللغة العربيةBahasa IndonesiaBahasa Malaysiaहिन्दीDeutschFrançaisPortuguêsУкраїнськаPolski中文繁體中文日本語Tiếng ViệtAzərbaycan DiliՀայոց լեզուภาษาไทยTürk Diliქართველიবাংলাپښتوతెలుగుاردو한국어SrpskiБългарски