Works matching IS 17582946 AND DT 2019 AND VI 11 AND IP 1

Results: 81

IntelliPatent: a web-based intelligent system for fast chemical patent claim drafting.

Published in:

Journal of Cheminformatics, 2019, v. 11, n. 1, p. 1, doi. 10.1186/s13321-019-0401-4

By:

Wang, Pei-Hua;
Tseng, Yufeng Jane

Publication type:

Article

ChemScanner: extraction and re-use(ability) of chemical information from common scientific documents containing ChemDraw files.

Published in:

Journal of Cheminformatics, 2019, v. 11, n. 1, p. 1, doi. 10.1186/s13321-019-0400-5

By:

Nguyen, An;
Huang, Yu-Chieh;
Tremouilhac, Pierre;
Jung, Nicole;
Bräse, Stefan

Publication type:

Article

A comprehensive analysis of the history of DFT based on the bibliometric method RPYS.

Published in:

Journal of Cheminformatics, 2019, v. 11, n. 1, p. N.PAG, doi. 10.1186/s13321-019-0395-y

By:

Haunschild, Robin;
Barth, Andreas;
French, Bernie

Publication type:

Article

CyBy2: a strongly typed, purely functional framework for chemical data management.

Published in:

Journal of Cheminformatics, 2019, v. 11, n. 1, p. 1, doi. 10.1186/s13321-019-0403-2

By:

Höck, Stefan;
Riedl, Rainer

Publication type:

Article

A de novo molecular generation method using latent vector based generative adversarial network.

Published in:

Journal of Cheminformatics, 2019, v. 11, n. 1, p. N.PAG, doi. 10.1186/s13321-019-0397-9

By:

Prykhodko, Oleksii;
Johansson, Simon Viet;
Kotsias, Panagiotis-Christos;
Arús-Pous, Josep;
Bjerrum, Esben Jannik;
Engkvist, Ola;
Chen, Hongming

Publication type:

Article

The chemfp project.

Published in:

Journal of Cheminformatics, 2019, v. 11, n. 1, p. N.PAG, doi. 10.1186/s13321-019-0398-8

By:

Dalke, Andrew

Publication type:

Article

Learning important features from multi-view data to predict drug side effects.

Published in:

Journal of Cheminformatics, 2019, v. 11, n. 1, p. 1, doi. 10.1186/s13321-019-0402-3

By:

Liang, Xujun;
Zhang, Pengfei;
Li, Jun;
Fu, Ying;
Qu, Lingzhi;
Chen, Yongheng;
Chen, Zhuchu

Publication type:

Article

ACID: a free tool for drug repurposing using consensus inverse docking strategy.

Published in:

Journal of Cheminformatics, 2019, v. 11, n. 1, p. N.PAG, doi. 10.1186/s13321-019-0394-z

By:

Wang, Fan;
Wu, Feng-Xu;
Li, Cheng-Zhang;
Jia, Chen-Yang;
Su, Sun-Wen;
Hao, Ge-Fei;
Yang, Guang-Fu

Publication type:

Article

Efficient learning of non-autoregressive graph variational autoencoders for molecular graph generation.

Published in:

Journal of Cheminformatics, 2019, v. 11, n. 1, p. N.PAG, doi. 10.1186/s13321-019-0396-x

By:

Kwon, Youngchun;
Yoo, Jiho;
Choi, Youn-Suk;
Son, Won-Joon;
Lee, Dongseon;
Kang, Seokho

Publication type:

Article

HastaLaVista, a web-based user interface for NMR-based untargeted metabolic profiling analysis in biomedical sciences: towards a new publication standard.

Published in:

Journal of Cheminformatics, 2019, v. 11, n. 1, p. N.PAG, doi. 10.1186/s13321-019-0399-7

By:

Wist, Julien

Publication type:

Article

Randomized SMILES strings improve the quality of molecular generative models.

Published in:

Journal of Cheminformatics, 2019, v. 11, n. 1, p. N.PAG, doi. 10.1186/s13321-019-0393-0

By:

Arús-Pous, Josep;
Johansson, Simon Viet;
Prykhodko, Oleksii;
Bjerrum, Esben Jannik;
Tyrchan, Christian;
Reymond, Jean-Louis;
Chen, Hongming;
Engkvist, Ola

Publication type:

Article

Multi-task learning with a natural metric for quantitative structure activity relationship learning.

Published in:

Journal of Cheminformatics, 2019, v. 11, n. 1, p. N.PAG, doi. 10.1186/s13321-019-0392-1

By:

Sadawi, Noureddin;
Olier, Ivan;
Vanschoren, Joaquin;
van Rijn, Jan N.;
Besnard, Jeremy;
Bickerton, Richard;
Grosan, Crina;
Soldatova, Larisa;
King, Ross D.

Publication type:

Article

A visual approach for analysis and inference of molecular activity spaces.

Published in:

Journal of Cheminformatics, 2019, v. 11, n. 1, p. N.PAG, doi. 10.1186/s13321-019-0386-z

By:

Kausar, Samina;
Falcao, Andre O.

Publication type:

Article

Identifying new topoisomerase II poison scaffolds by combining publicly available toxicity data and 2D/3D-based virtual screening.

Published in:

Journal of Cheminformatics, 2019, v. 11, n. 1, p. N.PAG, doi. 10.1186/s13321-019-0390-3

By:

Lovrics, Anna;
Pape, Veronika F. S.;
Szisz, Dániel;
Kalászi, Adrián;
Heffeter, Petra;
Magyar, Csaba;
Szakács, Gergely

Publication type:

Article

A multiple classifier system identifies novel cannabinoid CB2 receptor ligands.

Published in:

Journal of Cheminformatics, 2019, v. 11, n. 1, p. N.PAG, doi. 10.1186/s13321-019-0389-9

By:

Ruano-Ordás, David;
Burggraaff, Lindsey;
Liu, Rongfang;
van der Horst, Cas;
Heitman, Laura H.;
Emmerich, Michael T. M.;
Mendez, Jose R.;
Yevseyeva, Iryna;
van Westen, Gerard J. P.

Publication type:

Article

Reply to "Missed opportunities in large scale comparison of QSAR and conformal prediction methods and their applications in drug discovery".

Published in:

2019

By:

Bosc, Nicolas;
Atkinson, Francis;
Félix, Eloy;
Gaulton, Anna;
Hersey, Anne;
Leach, Andrew R.

Publication type:

Letter

Missed opportunities in large scale comparison of QSAR and conformal prediction methods and their applications in drug discovery.

Published in:

2019

By:

Krstajic, Damjan

Publication type:

Letter

Dataset's chemical diversity limits the generalizability of machine learning predictions.

Published in:

Journal of Cheminformatics, 2019, v. 11, n. 1, p. N.PAG, doi. 10.1186/s13321-019-0391-2

By:

Glavatskikh, Marta;
Leguy, Jules;
Hunault, Gilles;
Cauchy, Thomas;
Da Mota, Benoit

Publication type:

Article

A path to next-generation reproducibility in cheminformatics.

Published in:

2019

By:

Clark, Robert D.

Publication type:

Letter

A general approach for retrosynthetic molecular core analysis.

Published in:

Journal of Cheminformatics, 2019, v. 11, n. 1, p. N.PAG, doi. 10.1186/s13321-019-0380-5

By:

Naveja, J. Jesús;
Pilón-Jiménez, B. Angélica;
Bajorath, Jürgen;
Medina-Franco, José L.

Publication type:

Article

Open-source QSAR models for pKa prediction using multiple machine learning approaches.

Published in:

Journal of Cheminformatics, 2019, v. 11, n. 1, p. N.PAG, doi. 10.1186/s13321-019-0384-1

By:

Mansouri, Kamel;
Cariello, Neal F.;
Korotcov, Alexandru;
Tkachenko, Valery;
Grulke, Chris M.;
Sprankle, Catherine S.;
Allen, David;
Casey, Warren M.;
Kleinstreuer, Nicole C.;
Williams, Antony J.

Publication type:

Article

Machine learning models for hydrogen bond donor and acceptor strengths using large and diverse training data generated by first-principles interaction free energies.

Published in:

Journal of Cheminformatics, 2019, v. 11, n. 1, p. N.PAG, doi. 10.1186/s13321-019-0381-4

By:

Bauer, Christoph A.;
Schneider, Gisbert;
Göller, Andreas H.

Publication type:

Article

SAR and QSAR modeling of a large collection of LD<sub>50</sub> rat acute oral toxicity data.

Published in:

Journal of Cheminformatics, 2019, v. 11, n. 1, p. N.PAG, doi. 10.1186/s13321-019-0383-2

By:

Gadaleta, Domenico;
Vuković, Kristijan;
Toma, Cosimo;
Lavado, Giovanna J.;
Karmaus, Agnes L.;
Mansouri, Kamel;
Kleinstreuer, Nicole C.;
Benfenati, Emilio;
Roncaglioni, Alessandra

Publication type:

Article

Flexible heuristic algorithm for automatic molecule fragmentation: application to the UNIFAC group contribution model.

Published in:

Journal of Cheminformatics, 2019, v. 11, n. 1, p. N.PAG, doi. 10.1186/s13321-019-0382-3

By:

Müller, Simon

Publication type:

Article

NaPLeS: a natural products likeness scorer—web application and database.

Published in:

Journal of Cheminformatics, 2019, v. 11, n. 1, p. N.PAG, doi. 10.1186/s13321-019-0378-z

By:

Sorokina, Maria;
Steinbeck, Christoph

Publication type:

Article

Fast, efficient fragment-based coordinate generation for Open Babel.

Published in:

Journal of Cheminformatics, 2019, v. 11, n. 1, p. N.PAG, doi. 10.1186/s13321-019-0372-5

By:

Yoshikawa, Naruki;
Hutchison, Geoffrey R.

Publication type:

Article

PUG-View: programmatic access to chemical annotations integrated in PubChem.

Published in:

Journal of Cheminformatics, 2019, v. 11, n. 1, p. N.PAG, doi. 10.1186/s13321-019-0375-2

By:

Kim, Sunghwan;
Thiessen, Paul A.;
Cheng, Tiejun;
Zhang, Jian;
Gindulyte, Asta;
Bolton, Evan E.

Publication type:

Article

Correction to: A new topological descriptor for water network structure.

Published in:

2019

By:

Steinberg, Lee;
Russo, John;
Frey, Jeremy

Publication type:

Correction Notice

DLIGAND2: an improved knowledge-based energy function for protein–ligand interactions using the distance-scaled, finite, ideal-gas reference state.

Published in:

Journal of Cheminformatics, 2019, v. 11, n. 1, p. N.PAG, doi. 10.1186/s13321-019-0373-4

By:

Chen, Pin;
Ke, Yaobin;
Lu, Yutong;
Du, Yunfei;
Li, Jiahui;
Yan, Hui;
Zhao, Huiying;
Zhou, Yaoqi;
Yang, Yuedong

Publication type:

Article

Rapid prediction of NMR spectral properties with quantified uncertainty.

Published in:

Journal of Cheminformatics, 2019, v. 11, n. 1, p. N.PAG, doi. 10.1186/s13321-019-0374-3

By:

Jonas, Eric;
Kuhn, Stefan

Publication type:

Article

Accuracy evaluation and addition of improved dihedral parameters for the MMFF94s.

Published in:

Journal of Cheminformatics, 2019, v. 11, n. 1, p. N.PAG, doi. 10.1186/s13321-019-0371-6

By:

Wahl, Joel;
Freyss, Joel;
von Korff, Modest;
Sander, Thomas

Publication type:

Article

Combining structural and bioactivity-based fingerprints improves prediction performance and scaffold hopping capability.

Published in:

Journal of Cheminformatics, 2019, v. 11, n. 1, p. N.PAG, doi. 10.1186/s13321-019-0376-1

By:

Laufkötter, Oliver;
Sturm, Noé;
Bajorath, Jürgen;
Chen, Hongming;
Engkvist, Ola

Publication type:

Article

A new topological descriptor for water network structure.

Published in:

Journal of Cheminformatics, 2019, v. 11, n. 1, p. N.PAG, doi. 10.1186/s13321-019-0369-0

By:

Steinberg, Lee;
Russo, John;
Frey, Jeremy

Publication type:

Article

Bayesian optimization for conformer generation.

Published in:

Journal of Cheminformatics, 2019, v. 11, n. 1, p. N.PAG, doi. 10.1186/s13321-019-0354-7

By:

Chan, Lucian;
Hutchison, Geoffrey R.;
Morris, Garrett M.

Publication type:

Article

Next generation community assessment of biomedical entity recognition web servers: metrics, performance, interoperability aspects of BeCalm.

Published in:

Journal of Cheminformatics, 2019, v. 11, n. 1, p. N.PAG, doi. 10.1186/s13321-019-0363-6

By:

Pérez-Pérez, Martin;
Pérez-Rodríguez, Gael;
Blanco-Míguez, Aitor;
Fdez-Riverola, Florentino;
Valencia, Alfonso;
Krallinger, Martin;
Lourenço, Anália

Publication type:

Article

Multi-channel PINN: investigating scalable and transferable neural networks for drug discovery.

Published in:

Journal of Cheminformatics, 2019, v. 11, n. 1, p. N.PAG, doi. 10.1186/s13321-019-0368-1

By:

Lee, Munhwan;
Kim, Hyeyeon;
Joe, Hyunwhan;
Kim, Hong-Gee

Publication type:

Article

Journal of Cheminformatics, ORCID, and GitHub.

Published in:

2019

By:

Willighagen, Egon;
Jeliazkova, Nina;
Guha, Rajarshi

Publication type:

Editorial

Interoperable chemical structure search service.

Published in:

Journal of Cheminformatics, 2019, v. 11, n. 1, p. N.PAG, doi. 10.1186/s13321-019-0367-2

By:

Kratochvíl, Miroslav;
Vondrášek, Jiří;
Galgonek, Jakub

Publication type:

Article

Bioactivity-explorer: a web application for interactive visualization and exploration of bioactivity data.

Published in:

Journal of Cheminformatics, 2019, v. 11, n. 1, p. N.PAG, doi. 10.1186/s13321-019-0370-7

By:

Liang, Lu;
Ma, Chunfeng;
Du, Tengfei;
Zhao, Yufei;
Zhao, Xiaoyong;
Liu, Mengmeng;
Wang, Zhonghua;
Lin, Jianping

Publication type:

Article

A new topological descriptor for water network structure.

Published in:

Journal of Cheminformatics, 2019, v. 11, n. 1, p. N.PAG, doi. 10.1186/s13321-019-0369-0

By:

Steinberg, Lee;
Russo, John;
Frey, Jeremy

Publication type:

Article

KekuleScope: prediction of cancer cell line sensitivity and compound potency using convolutional neural networks trained on compound images.

Published in:

Journal of Cheminformatics, 2019, v. 11, n. 1, p. N.PAG, doi. 10.1186/s13321-019-0364-5

By:

Cortés-Ciriano, Isidro;
Bender, Andreas

Publication type:

Article

DockRMSD: an open-source tool for atom mapping and RMSD calculation of symmetric molecules through graph isomorphism.

Published in:

Journal of Cheminformatics, 2019, v. 11, n. 1, p. N.PAG, doi. 10.1186/s13321-019-0362-7

By:

Bell, Eric W.;
Zhang, Yang

Publication type:

Article

Improved algorithms for quantifying the near symmetry of proteins: complete side chains analysis.

Published in:

Journal of Cheminformatics, 2019, v. 11, n. 1, p. N.PAG, doi. 10.1186/s13321-019-0360-9

By:

Tuvi-Arad, Inbal;
Alon, Gil

Publication type:

Article

Cheminformatics approach to exploring and modeling trait-associated metabolite profiles.

Published in:

Journal of Cheminformatics, 2019, v. 11, n. 1, p. N.PAG, doi. 10.1186/s13321-019-0366-3

By:

Ash, Jeremy R.;
Kuenemann, Melaine A.;
Rotroff, Daniel;
Motsinger-Reif, Alison;
Fourches, Denis

Publication type:

Article

Capturing mixture composition: an open machine-readable format for representing mixed substances.

Published in:

Journal of Cheminformatics, 2019, v. 11, n. 1, p. N.PAG, doi. 10.1186/s13321-019-0357-4

By:

Clark, Alex M.;
McEwen, Leah R.;
Gedeck, Peter;
Bunin, Barry A.

Publication type:

Article

Leveraging heterogeneous data from GHS toxicity annotations, molecular and protein target descriptors and Tox21 assay readouts to predict and rationalise acute toxicity.

Published in:

Journal of Cheminformatics, 2019, v. 11, n. 1, p. N.PAG, doi. 10.1186/s13321-019-0356-5

By:

Allen, Chad H. G.;
Mervin, Lewis H.;
Mahmoud, Samar Y.;
Bender, Andreas

Publication type:

Article

Gypsum-DL: an open-source program for preparing small-molecule libraries for structure-based virtual screening.

Published in:

Journal of Cheminformatics, 2019, v. 11, n. 1, p. N.PAG, doi. 10.1186/s13321-019-0358-3

By:

Ropp, Patrick J.;
Spiegel, Jacob O.;
Walker, Jennifer L.;
Green, Harrison;
Morales, Guillermo A.;
Milliken, Katherine A.;
Ringe, John J.;
Durrant, Jacob D.

Publication type:

Article

An exploration strategy improves the diversity of de novo ligands using deep reinforcement learning: a case for the adenosine A<sub>2A</sub> receptor.

Published in:

Journal of Cheminformatics, 2019, v. 11, n. 1, p. N.PAG, doi. 10.1186/s13321-019-0355-6

By:

Liu, Xuhan;
Ye, Kai;
van Vlijmen, Herman W. T.;
IJzerman, Adriaan P.;
van Westen, Gerard J. P.

Publication type:

Article

An integrated quantitative structure and mechanism of action-activity relationship model of human serum albumin binding.

Published in:

Journal of Cheminformatics, 2019, v. 11, n. 1, p. N.PAG, doi. 10.1186/s13321-019-0359-2

By:

Serra, Angela;
Önlü, Serli;
Coretto, Pietro;
Greco, Dario

Publication type:

Article

ErtlFunctionalGroupsFinder: automated rule-based functional group detection with the Chemistry Development Kit (CDK).

Published in:

Journal of Cheminformatics, 2019, v. 11, n. 1, p. N.PAG, doi. 10.1186/s13321-019-0361-8

By:

Fritsch, Sebastian;
Neumann, Stefan;
Schaub, Jonas;
Steinbeck, Christoph;
Zielesny, Achim

Publication type:

Article