Works matching IS 17582946 AND DT 2020 AND VI 12 AND IP 1

Results: 75

ReactionCode: format for reaction searching, analysis, classification, transform, and encoding/decoding.

Published in:

Journal of Cheminformatics, 2020, v. 12, n. 1, p. N.PAG, doi. 10.1186/s13321-020-00476-x

By:

Delannée, Victorien;
Nicklaus, Marc C.

Publication type:

Article

A ligand-based computational drug repurposing pipeline using KNIME and Programmatic Data Access: case studies for rare diseases and COVID-19.

Published in:

Journal of Cheminformatics, 2020, v. 12, n. 1, p. 1, doi. 10.1186/s13321-020-00474-z

By:

Tuerkova, Alzbeta;
Zdrazil, Barbara

Publication type:

Article

From Big Data to Artificial Intelligence: chemoinformatics meets new challenges.

Published in:

2020

By:

Tetko, Igor V.;
Engkvist, Ola

Publication type:

Editorial

LigGrep: a tool for filtering docked poses to improve virtual-screening hit rates.

Published in:

Journal of Cheminformatics, 2020, v. 12, n. 1, p. N.PAG, doi. 10.1186/s13321-020-00471-2

By:

Ha, Emily J.;
Lwin, Cara T.;
Durrant, Jacob D.

Publication type:

Article

Too sweet: cheminformatics for deglycosylation in natural products.

Published in:

Journal of Cheminformatics, 2020, v. 12, n. 1, p. N.PAG, doi. 10.1186/s13321-020-00467-y

By:

Schaub, Jonas;
Zielesny, Achim;
Steinbeck, Christoph;
Sorokina, Maria

Publication type:

Article

ReactionCode: format for reaction searching, analysis, classification, transform, and encoding/decoding.

Published in:

Journal of Cheminformatics, 2020, v. 12, n. 1, p. 1, doi. 10.1186/s13321-020-00476-x

By:

Delannée, Victorien;
Nicklaus, Marc C.

Publication type:

Article

AiZynthFinder: a fast, robust and flexible open-source software for retrosynthetic planning.

Published in:

Journal of Cheminformatics, 2020, v. 12, n. 1, p. N.PAG, doi. 10.1186/s13321-020-00472-1

By:

Genheden, Samuel;
Thakkar, Amol;
Chadimová, Veronika;
Reymond, Jean-Louis;
Engkvist, Ola;
Bjerrum, Esben

Publication type:

Article

MET: a Java package for fast molecule equivalence testing.

Published in:

Journal of Cheminformatics, 2020, v. 12, n. 1, p. 1, doi. 10.1186/s13321-020-00480-1

By:

Schüler, Jördis-Ann;
Rechner, Steffen;
Müller-Hannemann, Matthias

Publication type:

Article

Memory-assisted reinforcement learning for diverse molecular de novo design.

Published in:

Journal of Cheminformatics, 2020, v. 12, n. 1, p. N.PAG, doi. 10.1186/s13321-020-00473-0

By:

Blaschke, Thomas;
Engkvist, Ola;
Bajorath, Jürgen;
Chen, Hongming

Publication type:

Article

A ligand-based computational drug repurposing pipeline using KNIME and Programmatic Data Access: case studies for rare diseases and COVID-19.

Published in:

Journal of Cheminformatics, 2020, v. 12, n. 1, p. N.PAG, doi. 10.1186/s13321-020-00474-z

By:

Tuerkova, Alzbeta;
Zdrazil, Barbara

Publication type:

Article

DECIMER: towards deep learning for chemical image recognition.

Published in:

Journal of Cheminformatics, 2020, v. 12, n. 1, p. 1, doi. 10.1186/s13321-020-00469-w

By:

Rajan, Kohulan;
Zielesny, Achim;
Steinbeck, Christoph

Publication type:

Article

Structure–activity relationship-based chemical classification of highly imbalanced Tox21 datasets.

Published in:

Journal of Cheminformatics, 2020, v. 12, n. 1, p. 1, doi. 10.1186/s13321-020-00468-x

By:

Idakwo, Gabriel;
Thangapandian, Sundar;
Luttrell, Joseph;
Li, Yan;
Wang, Nan;
Zhou, Zhaoxian;
Hong, Huixiao;
Yang, Bei;
Zhang, Chaoyang;
Gong, Ping

Publication type:

Article

Chemoinformatics-based enumeration of chemical libraries: a tutorial.

Published in:

Journal of Cheminformatics, 2020, v. 12, n. 1, p. 1, doi. 10.1186/s13321-020-00466-z

By:

Saldívar-González, Fernanda I.;
Huerta-García, C. Sebastian;
Medina-Franco, José L.

Publication type:

Article

Predicting in silico electron ionization mass spectra using quantum chemistry.

Published in:

Journal of Cheminformatics, 2020, v. 12, n. 1, p. 1, doi. 10.1186/s13321-020-00470-3

By:

Wang, Shunyang;
Kind, Tobias;
Tantillo, Dean J.;
Fiehn, Oliver

Publication type:

Article

Predicting target profiles with confidence as a service using docking scores.

Published in:

Journal of Cheminformatics, 2020, v. 12, n. 1, p. N.PAG, doi. 10.1186/s13321-020-00464-1

By:

Ahmed, Laeeq;
Alogheli, Hiba;
McShane, Staffan Arvidsson;
Alvarsson, Jonathan;
Berg, Arvid;
Larsson, Anders;
Schaal, Wesley;
Laure, Erwin;
Spjuth, Ola

Publication type:

Article

Maximum common property: a new approach for molecular similarity.

Published in:

Journal of Cheminformatics, 2020, v. 12, n. 1, p. N.PAG, doi. 10.1186/s13321-020-00462-3

By:

Antelo-Collado, Aurelio;
Carrasco-Velar, Ramón;
García-Pedrajas, Nicolás;
Cerruela-García, Gonzalo

Publication type:

Article

A review of optical chemical structure recognition tools.

Published in:

Journal of Cheminformatics, 2020, v. 12, n. 1, p. N.PAG, doi. 10.1186/s13321-020-00465-0

By:

Rajan, Kohulan;
Brinkhaus, Henning Otto;
Zielesny, Achim;
Steinbeck, Christoph

Publication type:

Article

Correction to: The chemfp project.

Published in:

2020

By:

Dalke, Andrew

Publication type:

Correction Notice

Compressed graph representation for scalable molecular graph generation.

Published in:

Journal of Cheminformatics, 2020, v. 12, n. 1, p. N.PAG, doi. 10.1186/s13321-020-00463-2

By:

Kwon, Youngchun;
Lee, Dongseon;
Choi, Youn-Suk;
Shin, Kyoham;
Kang, Seokho

Publication type:

Article

Linking chemical and disease entities to ontologies by integrating PageRank with extracted relations from literature.

Published in:

Journal of Cheminformatics, 2020, v. 12, n. 1, p. N.PAG, doi. 10.1186/s13321-020-00461-4

By:

Ruas, Pedro;
Lamurias, Andre;
Couto, Francisco M.

Publication type:

Article

Molecular representations in AI-driven drug discovery: a review and practical guide.

Published in:

Journal of Cheminformatics, 2020, v. 12, n. 1, p. N.PAG, doi. 10.1186/s13321-020-00460-5

By:

David, Laurianne;
Thakkar, Amol;
Mercado, Rocío;
Engkvist, Ola

Publication type:

Article

EvoMol: a flexible and interpretable evolutionary algorithm for unbiased de novo molecular generation.

Published in:

Journal of Cheminformatics, 2020, v. 12, n. 1, p. N.PAG, doi. 10.1186/s13321-020-00458-z

By:

Leguy, Jules;
Cauchy, Thomas;
Glavatskikh, Marta;
Duval, Béatrice;
Da Mota, Benoit

Publication type:

Article

Intuitive, reproducible high-throughput molecular dynamics in Galaxy: a tutorial.

Published in:

Journal of Cheminformatics, 2020, v. 12, n. 1, p. N.PAG, doi. 10.1186/s13321-020-00451-6

By:

Bray, Simon A.;
Senapathi, Tharindu;
Barnett, Christopher B.;
Grüning, Björn A.

Publication type:

Article

DeepGraphMolGen, a multi-objective, computational strategy for generating molecules with desirable properties: a graph convolution and reinforcement learning approach.

Published in:

Journal of Cheminformatics, 2020, v. 12, n. 1, p. N.PAG, doi. 10.1186/s13321-020-00454-3

By:

Khemchandani, Yash;
O'Hagan, Stephen;
Samanta, Soumitra;
Swainston, Neil;
Roberts, Timothy J.;
Bollegala, Danushka;
Kell, Douglas B.

Publication type:

Article

Neural machine translation of chemical nomenclature between English and Chinese.

Published in:

Journal of Cheminformatics, 2020, v. 12, n. 1, p. N.PAG, doi. 10.1186/s13321-020-00457-0

By:

Xu, Tingjun;
Chen, Weiming;
Zhou, Junhong;
Dai, Jingfang;
Li, Yingyong;
Zhao, Yingli

Publication type:

Article

CompRet: a comprehensive recommendation framework for chemical synthesis planning with algorithmic enumeration.

Published in:

Journal of Cheminformatics, 2020, v. 12, n. 1, p. N.PAG, doi. 10.1186/s13321-020-00452-5

By:

Shibukawa, Ryosuke;
Ishida, Shoichi;
Yoshizoe, Kazuki;
Wasa, Kunihiro;
Takasu, Kiyosei;
Okuno, Yasushi;
Terayama, Kei;
Tsuda, Koji

Publication type:

Article

spyrmsd: symmetry-corrected RMSD calculations in Python.

Published in:

Journal of Cheminformatics, 2020, v. 12, n. 1, p. N.PAG, doi. 10.1186/s13321-020-00455-2

By:

Meli, Rocco;
Biggin, Philip C.

Publication type:

Article

Atomic ring invariant and Modified CANON extended connectivity algorithm for symmetry perception in molecular graphs and rigorous canonicalization of SMILES.

Published in:

Journal of Cheminformatics, 2020, v. 12, n. 1, p. N.PAG, doi. 10.1186/s13321-020-00453-4

By:

Krotko, Dmytro G.

Publication type:

Article

Adoption of the Citation Typing Ontology by the Journal of Cheminformatics.

Published in:

2020

By:

Willighagen, Egon

Publication type:

Editorial

Adoption of the Citation Typing Ontology by the Journal of Cheminformatics.

Published in:

2020

By:

Willighagen, Egon

Publication type:

Editorial

A review of computational drug repositioning: strategies, approaches, opportunities, challenges, and directions.

Published in:

Journal of Cheminformatics, 2020, v. 12, n. 1, p. 1, doi. 10.1186/s13321-020-00450-7

By:

Jarada, Tamer N.;
Rokne, Jon G.;
Alhajj, Reda

Publication type:

Article

DTiGEMS+: drug–target interaction prediction using graph embedding, graph mining, and similarity-based techniques.

Published in:

Journal of Cheminformatics, 2020, v. 12, n. 1, p. 1, doi. 10.1186/s13321-020-00447-2

By:

Thafar, Maha A.;
Olayan, Rawan S.;
Ashoor, Haitham;
Albaradei, Somayah;
Bajic, Vladimir B.;
Gao, Xin;
Gojobori, Takashi;
Essack, Magbubah

Publication type:

Article

rMSIcleanup: an open-source tool for matrix-related peak annotation in mass spectrometry imaging and its application to silver-assisted laser desorption/ionization.

Published in:

Journal of Cheminformatics, 2020, v. 12, n. 1, p. 1, doi. 10.1186/s13321-020-00449-0

By:

Baquer, Gerard;
Sementé, Lluc;
García-Altares, María;
Lee, Young Jin;
Chaurand, Pierre;
Correig, Xavier;
Ràfols, Pere

Publication type:

Article

One molecular fingerprint to rule them all: drugs, biomolecules, and the metabolome.

Published in:

Journal of Cheminformatics, 2020, v. 12, n. 1, p. 1, doi. 10.1186/s13321-020-00445-4

By:

Capecchi, Alice;
Probst, Daniel;
Reymond, Jean-Louis

Publication type:

Article

Chemical space exploration based on recurrent neural networks: applications in discovering kinase inhibitors.

Published in:

Journal of Cheminformatics, 2020, v. 12, n. 1, p. 1, doi. 10.1186/s13321-020-00446-3

By:

Li, Xuanyi;
Xu, Yinqiu;
Yao, Hequan;
Lin, Kejiang

Publication type:

Article

QSAR-derived affinity fingerprints (part 2): modeling performance for potency prediction.

Published in:

Journal of Cheminformatics, 2020, v. 12, n. 1, p. N.PAG, doi. 10.1186/s13321-020-00444-5

By:

Cortés-Ciriano, Isidro;
Škuta, Ctibor;
Bender, Andreas;
Svozil, Daniel

Publication type:

Article

The ChemicalToolbox: reproducible, user-friendly cheminformatics analysis on the Galaxy platform.

Published in:

Journal of Cheminformatics, 2020, v. 12, n. 1, p. 1, doi. 10.1186/s13321-020-00442-7

By:

Bray, Simon A.;
Lucas, Xavier;
Kumar, Anup;
Grüning, Björn A.

Publication type:

Article

QSAR-derived affinity fingerprints (part 1): fingerprint construction and modeling performance for similarity searching, bioactivity classification and scaffold hopping.

Published in:

Journal of Cheminformatics, 2020, v. 12, n. 1, p. 1, doi. 10.1186/s13321-020-00443-6

By:

Škuta, C.;
Cortés-Ciriano, I.;
Dehaen, W.;
Kříž, P.;
van Westen, G. J. P.;
Tetko, I. V.;
Bender, A.;
Svozil, D.

Publication type:

Article

SMILES-based deep generative scaffold decorator for de-novo drug design.

Published in:

Journal of Cheminformatics, 2020, v. 12, n. 1, p. 1, doi. 10.1186/s13321-020-00441-8

By:

Arús-Pous, Josep;
Patronov, Atanas;
Bjerrum, Esben Jannik;
Tyrchan, Christian;
Reymond, Jean-Louis;
Chen, Hongming;
Engkvist, Ola

Publication type:

Article

EDock: blind protein–ligand docking by replica-exchange monte carlo simulation.

Published in:

Journal of Cheminformatics, 2020, v. 12, n. 1, p. 1, doi. 10.1186/s13321-020-00440-9

By:

Zhang, Wenyi;
Bell, Eric W.;
Yin, Minghao;
Zhang, Yang

Publication type:

Article

Assessing the information content of structural and protein–ligand interaction representations for the classification of kinase inhibitor binding modes via machine learning and active learning.

Published in:

Journal of Cheminformatics, 2020, v. 12, n. 1, p. 1, doi. 10.1186/s13321-020-00434-7

By:

Rodríguez-Pérez, Raquel;
Miljković, Filip;
Bajorath, Jürgen

Publication type:

Article

SYBA: Bayesian estimation of synthetic accessibility of organic compounds.

Published in:

Journal of Cheminformatics, 2020, v. 12, n. 1, p. 1, doi. 10.1186/s13321-020-00439-2

By:

Voršilák, Milan;
Kolář, Michal;
Čmelo, Ivan;
Svozil, Daniel

Publication type:

Article

Activity landscape image analysis using convolutional neural networks.

Published in:

Journal of Cheminformatics, 2020, v. 12, n. 1, p. 1, doi. 10.1186/s13321-020-00436-5

By:

Iqbal, Javed;
Vogt, Martin;
Bajorath, Jürgen

Publication type:

Article

Quantitative prediction of selectivity between the A1 and A2A adenosine receptors.

Published in:

Journal of Cheminformatics, 2020, v. 12, n. 1, p. 1, doi. 10.1186/s13321-020-00438-3

By:

Burggraaff, Lindsey;
van Vlijmen, Herman W. T.;
IJzerman, Adriaan P.;
van Westen, Gerard J. P.

Publication type:

Article

The diatomic molecular spectroscopy database.

Published in:

Journal of Cheminformatics, 2020, v. 12, n. 1, p. 1, doi. 10.1186/s13321-020-00433-8

By:

Liu, Xiangyue;
Truppe, Stefan;
Meijer, Gerard;
Pérez-Ríos, Jesús

Publication type:

Article

kGCN: a graph-based deep learning framework for chemical structures.

Published in:

Journal of Cheminformatics, 2020, v. 12, n. 1, p. 1, doi. 10.1186/s13321-020-00435-6

By:

Kojima, Ryosuke;
Ishida, Shoichi;
Ohta, Masateru;
Iwata, Hiroaki;
Honma, Teruki;
Okuno, Yasushi

Publication type:

Article

Aromatic clusters in protein–protein and protein–drug complexes.

Published in:

Journal of Cheminformatics, 2020, v. 12, n. 1, p. 1, doi. 10.1186/s13321-020-00437-4

By:

Lanzarotti, Esteban;
Defelipe, Lucas A.;
Marti, Marcelo A.;
Turjanski, Adrián G.

Publication type:

Article

MFsim—an open Java all-in-one rich-client simulation environment for mesoscopic simulation.

Published in:

Journal of Cheminformatics, 2020, v. 12, n. 1, p. 1, doi. 10.1186/s13321-020-00432-9

By:

van den Broek, Karina;
Daniel, Mirco;
Epple, Matthias;
Hein, Jan-Mathis;
Kuhn, Hubert;
Neumann, Stefan;
Truszkowski, Andreas;
Zielesny, Achim

Publication type:

Article

CReM: chemically reasonable mutations framework for structure generation.

Published in:

Journal of Cheminformatics, 2020, v. 12, n. 1, p. 1, doi. 10.1186/s13321-020-00431-w

By:

Polishchuk, Pavel

Publication type:

Article

Industry-scale application and evaluation of deep learning for drug target prediction.

Published in:

Journal of Cheminformatics, 2020, v. 12, n. 1, p. 1, doi. 10.1186/s13321-020-00428-5

By:

Sturm, Noé;
Mayr, Andreas;
Le Van, Thanh;
Chupakhin, Vladimir;
Ceulemans, Hugo;
Wegner, Joerg;
Golib-Dzib, Jose-Felipe;
Jeliazkova, Nina;
Vandriessche, Yves;
Böhm, Stanislav;
Cima, Vojtech;
Martinovic, Jan;
Greene, Nigel;
Vander Aa, Tom;
Ashby, Thomas J.;
Hochreiter, Sepp;
Engkvist, Ola;
Klambauer, Günter;
Chen, Hongming

Publication type:

Article