Works matching IS 17582946 AND DT 2021 AND VI 13 AND IP 1

Results: 103

TorsiFlex: an automatic generator of torsional conformers. Application to the twenty proteinogenic amino acids.

Published in:

Journal of Cheminformatics, 2021, v. 13, n. 1, p. 1, doi. 10.1186/s13321-021-00578-0

By:

Ferro-Costas, David;
Mosquera-Lois, Irea;
Fernández-Ramos, Antonio

Publication type:

Article

Processing binding data using an open-source workflow.

Published in:

Journal of Cheminformatics, 2021, v. 13, n. 1, p. 1, doi. 10.1186/s13321-021-00577-1

By:

Samuel, Errol L. G.;
Holmes, Secondra L.;
Young, Damian W.

Publication type:

Article

Prediction of small-molecule compound solubility in organic solvents by machine learning algorithms.

Published in:

Journal of Cheminformatics, 2021, v. 13, n. 1, p. 1, doi. 10.1186/s13321-021-00575-3

By:

Ye, Zhuyifan;
Ouyang, Defang

Publication type:

Article

ChemTables: a dataset for semantic classification on tables in chemical patents.

Published in:

Journal of Cheminformatics, 2021, v. 13, n. 1, p. 1, doi. 10.1186/s13321-021-00568-2

By:

Zhai, Zenan;
Druckenbrodt, Christian;
Thorne, Camilo;
Akhondi, Saber A.;
Nguyen, Dat Quoc;
Cohn, Trevor;
Verspoor, Karin

Publication type:

Article

The effect of noise on the predictive limit of QSAR models.

Published in:

Journal of Cheminformatics, 2021, v. 13, n. 1, p. 1, doi. 10.1186/s13321-021-00571-7

By:

Kolmar, Scott S.;
Grulke, Christopher M.

Publication type:

Article

Development of a chemogenomics library for phenotypic screening.

Published in:

Journal of Cheminformatics, 2021, v. 13, n. 1, p. 1, doi. 10.1186/s13321-021-00569-1

By:

Dafniet, Bryan;
Cerisier, Natacha;
Boezio, Batiste;
Clary, Anaelle;
Ducrot, Pierre;
Dorval, Thierry;
Gohier, Arnaud;
Brown, David;
Audouze, Karine;
Taboureau, Olivier

Publication type:

Article

Unexpected similarity between HIV-1 reverse transcriptase and tumor necrosis factor binding sites revealed by computer vision.

Published in:

Journal of Cheminformatics, 2021, v. 13, n. 1, p. 1, doi. 10.1186/s13321-021-00567-3

By:

Eguida, Merveille;
Rognan, Didier

Publication type:

Article

MERMAID: an open source automated hit-to-lead method based on deep reinforcement learning.

Published in:

Journal of Cheminformatics, 2021, v. 13, n. 1, p. 1, doi. 10.1186/s13321-021-00572-6

By:

Erikawa, Daiki;
Yasuo, Nobuaki;
Sekijima, Masakazu

Publication type:

Article

Chemical toxicity prediction based on semi-supervised learning and graph convolutional neural network.

Published in:

Journal of Cheminformatics, 2021, v. 13, n. 1, p. 1, doi. 10.1186/s13321-021-00570-8

By:

Chen, Jiarui;
Si, Yain-Whar;
Un, Chon-Wai;
Siu, Shirley W. I.

Publication type:

Article

Splitting chemical structure data sets for federated privacy-preserving machine learning.

Published in:

Journal of Cheminformatics, 2021, v. 13, n. 1, p. 1, doi. 10.1186/s13321-021-00576-2

By:

Simm, Jaak;
Humbeck, Lina;
Zalewski, Adam;
Sturm, Noe;
Heyndrickx, Wouter;
Moreau, Yves;
Beck, Bernd;
Schuffenhauer, Ansgar

Publication type:

Article

Exploration and augmentation of pharmacological space via adversarial auto-encoder model for facilitating kinase-centric drug development.

Published in:

Journal of Cheminformatics, 2021, v. 13, n. 1, p. 1, doi. 10.1186/s13321-021-00574-4

By:

Bai, Xinyu;
Yin, Yuxin

Publication type:

Article

Semi-automated workflow for molecular pair analysis and QSAR-assisted transformation space expansion.

Published in:

Journal of Cheminformatics, 2021, v. 13, n. 1, p. 1, doi. 10.1186/s13321-021-00564-6

By:

Yang, Zi-Yi;
Fu, Li;
Lu, Ai-Ping;
Liu, Shao;
Hou, Ting-Jun;
Cao, Dong-Sheng

Publication type:

Article

Individual and collective human intelligence in drug design: evaluating the search strategy.

Published in:

Journal of Cheminformatics, 2021, v. 13, n. 1, p. 1, doi. 10.1186/s13321-021-00556-6

By:

Cincilla, Giovanni;
Masoni, Simone;
Blobel, Jascha

Publication type:

Article

DockStream: a docking wrapper to enhance de novo molecular design.

Published in:

Journal of Cheminformatics, 2021, v. 13, n. 1, p. 1, doi. 10.1186/s13321-021-00563-7

By:

Guo, Jeff;
Janet, Jon Paul;
Bauer, Matthias R.;
Nittinger, Eva;
Giblin, Kathryn A.;
Papadopoulos, Kostas;
Voronov, Alexey;
Patronov, Atanas;
Engkvist, Ola;
Margreitter, Christian

Publication type:

Article

Molecular generation by Fast Assembly of (Deep)SMILES fragments.

Published in:

Journal of Cheminformatics, 2021, v. 13, n. 1, p. 1, doi. 10.1186/s13321-021-00566-4

By:

Berenger, Francois;
Tsuda, Koji

Publication type:

Article

Deep scaffold hopping with multimodal transformer neural networks.

Published in:

Journal of Cheminformatics, 2021, v. 13, n. 1, p. 1, doi. 10.1186/s13321-021-00565-5

By:

Zheng, Shuangjia;
Lei, Zengrong;
Ai, Haitao;
Chen, Hongming;
Deng, Daiguo;
Yang, Yuedong

Publication type:

Article

The impact of cross-docked poses on performance of machine learning classifier for protein–ligand binding pose prediction.

Published in:

Journal of Cheminformatics, 2021, v. 13, n. 1, p. 1, doi. 10.1186/s13321-021-00560-w

By:

Shen, Chao;
Hu, Xueping;
Gao, Junbo;
Zhang, Xujun;
Zhong, Haiyang;
Wang, Zhe;
Xu, Lei;
Kang, Yu;
Cao, Dongsheng;
Hou, Tingjun

Publication type:

Article

DECIMER 1.0: deep learning for chemical image recognition using transformers.

Published in:

Journal of Cheminformatics, 2021, v. 13, n. 1, p. 1, doi. 10.1186/s13321-021-00538-8

By:

Rajan, Kohulan;
Zielesny, Achim;
Steinbeck, Christoph

Publication type:

Article

MS2DeepScore: a novel deep learning similarity measure to compare tandem mass spectra.

Published in:

Journal of Cheminformatics, 2021, v. 13, n. 1, p. 1, doi. 10.1186/s13321-021-00558-4

By:

Huber, Florian;
van der Burg, Sven;
van der Hooft, Justin J. J.;
Ridder, Lars

Publication type:

Article

QSPR modeling of selectivity at infinite dilution of ionic liquids.

Published in:

Journal of Cheminformatics, 2021, v. 13, n. 1, p. 1, doi. 10.1186/s13321-021-00562-8

By:

Klimenko, Kyrylo;
Carrera, Gonçalo V. S. M.

Publication type:

Article

Classifying natural products from plants, fungi or bacteria using the COCONUT database and machine learning.

Published in:

Journal of Cheminformatics, 2021, v. 13, n. 1, p. 1, doi. 10.1186/s13321-021-00559-3

By:

Capecchi, Alice;
Reymond, Jean-Louis

Publication type:

Article

Semi-automated workflow for molecular pair analysis and QSAR-assisted transformation space expansion.

Published in:

Journal of Cheminformatics, 2021, v. 13, n. 1, p. 1, doi. 10.1186/s13321-021-00564-6

By:

Yang, Zi-Yi;
Fu, Li;
Lu, Ai-Ping;
Liu, Shao;
Hou, Ting-Jun;
Cao, Dong-Sheng

Publication type:

Article

DrugEx v2: de novo design of drug molecules by Pareto-based multi-objective reinforcement learning in polypharmacology.

Published in:

Journal of Cheminformatics, 2021, v. 13, n. 1, p. 1, doi. 10.1186/s13321-021-00561-9

By:

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

Publication type:

Article

Investigation of pharmacological mechanism of natural product using pathway fingerprints similarity based on "drug-target-pathway" heterogenous network.

Published in:

Journal of Cheminformatics, 2021, v. 13, n. 1, p. 1, doi. 10.1186/s13321-021-00549-5

By:

Guo, Feifei;
Jiang, Chunhong;
Xi, Yujie;
Wang, Dan;
Zhang, Yi;
Xie, Ning;
Guan, Yi;
Zhang, Fangbo;
Yang, Hongjun

Publication type:

Article

Automated fragment formula annotation for electron ionisation, high resolution mass spectrometry: application to atmospheric measurements of halocarbons.

Published in:

Journal of Cheminformatics, 2021, v. 13, n. 1, p. 1, doi. 10.1186/s13321-021-00544-w

By:

Guillevic, Myriam;
Guillevic, Aurore;
Vollmer, Martin K.;
Schlauri, Paul;
Hill, Matthias;
Emmenegger, Lukas;
Reimann, Stefan

Publication type:

Article

Synergy conformal prediction applied to large-scale bioactivity datasets and in federated learning.

Published in:

Journal of Cheminformatics, 2021, v. 13, n. 1, p. 1, doi. 10.1186/s13321-021-00555-7

By:

Norinder, Ulf;
Spjuth, Ola;
Svensson, Fredrik

Publication type:

Article

Scalable estimator of the diversity for de novo molecular generation resulting in a more robust QM dataset (OD9) and a more efficient molecular optimization.

Published in:

Journal of Cheminformatics, 2021, v. 13, n. 1, p. 1, doi. 10.1186/s13321-021-00554-8

By:

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

Publication type:

Article

GenUI: interactive and extensible open source software platform for de novo molecular generation and cheminformatics.

Published in:

Journal of Cheminformatics, 2021, v. 13, n. 1, p. 1, doi. 10.1186/s13321-021-00550-y

By:

Sicho, M.;
Liu, X.;
Svozil, D.;
van Westen, G. J. P.

Publication type:

Article

Translating the InChI: adapting neural machine translation to predict IUPAC names from a chemical identifier.

Published in:

Journal of Cheminformatics, 2021, v. 13, n. 1, p. 1, doi. 10.1186/s13321-021-00535-x

By:

Handsel, Jennifer;
Matthews, Brian;
Knight, Nicola J.;
Coles, Simon J.

Publication type:

Article

How can SHAP values help to shape metabolic stability of chemical compounds?

Published in:

Journal of Cheminformatics, 2021, v. 13, n. 1, p. 1, doi. 10.1186/s13321-021-00542-y

By:

Wojtuch, Agnieszka;
Jankowski, Rafał;
Podlewska, Sabina

Publication type:

Article

ProLIF: a library to encode molecular interactions as fingerprints.

Published in:

Journal of Cheminformatics, 2021, v. 13, n. 1, p. 1, doi. 10.1186/s13321-021-00548-6

By:

Bouysset, Cédric;
Fiorucci, Sébastien

Publication type:

Article

DTi2Vec: Drug–target interaction prediction using network embedding and ensemble learning.

Published in:

Journal of Cheminformatics, 2021, v. 13, n. 1, p. 1, doi. 10.1186/s13321-021-00552-w

By:

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

Publication type:

Article

FP-ADMET: a compendium of fingerprint-based ADMET prediction models.

Published in:

Journal of Cheminformatics, 2021, v. 13, n. 1, p. 1, doi. 10.1186/s13321-021-00557-5

By:

Venkatraman, Vishwesh

Publication type:

Article

Selecting lines for spectroscopic (re)measurements to improve the accuracy of absolute energies of rovibronic quantum states.

Published in:

Journal of Cheminformatics, 2021, v. 13, n. 1, p. 1, doi. 10.1186/s13321-021-00534-y

By:

Árendás, Péter;
Furtenbacher, Tibor;
Császár, Attila G.

Publication type:

Article

DECIMER 1.0: deep learning for chemical image recognition using transformers.

Published in:

Journal of Cheminformatics, 2021, v. 13, n. 1, p. 1, doi. 10.1186/s13321-021-00538-8

By:

Rajan, Kohulan;
Zielesny, Achim;
Steinbeck, Christoph

Publication type:

Article

2D SIFt: a matrix of ligand-receptor interactions.

Published in:

Journal of Cheminformatics, 2021, v. 13, n. 1, p. 1, doi. 10.1186/s13321-021-00545-9

By:

Mordalski, Stefan;
Wojtuch, Agnieszka;
Podolak, Igor;
Kurczab, Rafał;
Bojarski, Andrzej J.

Publication type:

Article

Computational Applications in Secondary Metabolite Discovery (CAiSMD): an online workshop.

Published in:

Journal of Cheminformatics, 2021, v. 13, n. 1, p. 1, doi. 10.1186/s13321-021-00546-8

By:

Ntie-Kang, Fidele;
Telukunta, Kiran K.;
Fobofou, Serge A. T.;
Chukwudi Osamor, Victor;
Egieyeh, Samuel A.;
Valli, Marilia;
Djoumbou-Feunang, Yannick;
Sorokina, Maria;
Stork, Conrad;
Mathai, Neann;
Zierep, Paul;
Chávez-Hernández, Ana L.;
Duran-Frigola, Miquel;
Babiaka, Smith B.;
Tematio Fouedjou, Romuald;
Eni, Donatus B.;
Akame, Simeon;
Arreyetta-Bawak, Augustine B.;
Ebob, Oyere T.;
Metuge, Jonathan A.

Publication type:

Article

Holistic evaluation of biodegradation pathway prediction: assessing multi-step reactions and intermediate products.

Published in:

Journal of Cheminformatics, 2021, v. 13, n. 1, p. 1, doi. 10.1186/s13321-021-00543-x

By:

Tam, Jason Y. C.;
Lorsbach, Tim;
Schmidt, Sebastian;
Wicker, Jörg S.

Publication type:

Article

Probabilistic Random Forest improves bioactivity predictions close to the classification threshold by taking into account experimental uncertainty.

Published in:

Journal of Cheminformatics, 2021, v. 13, n. 1, p. 1, doi. 10.1186/s13321-021-00539-7

By:

Mervin, Lewis H.;
Trapotsi, Maria-Anna;
Afzal, Avid M.;
Barrett, Ian P.;
Bender, Andreas;
Engkvist, Ola

Publication type:

Article

PUResNet: prediction of protein-ligand binding sites using deep residual neural network.

Published in:

Journal of Cheminformatics, 2021, v. 13, n. 1, p. 1, doi. 10.1186/s13321-021-00547-7

By:

Kandel, Jeevan;
Tayara, Hilal;
Chong, Kil To

Publication type:

Article

CardioTox net: a robust predictor for hERG channel blockade based on deep learning meta-feature ensembles.

Published in:

Journal of Cheminformatics, 2021, v. 13, n. 1, p. 1, doi. 10.1186/s13321-021-00541-z

By:

Karim, Abdul;
Lee, Matthew;
Balle, Thomas;
Sattar, Abdul

Publication type:

Article

Learning protein-ligand binding affinity with atomic environment vectors.

Published in:

Journal of Cheminformatics, 2021, v. 13, n. 1, p. 1, doi. 10.1186/s13321-021-00536-w

By:

Meli, Rocco;
Anighoro, Andrew;
Bodkin, Mike J.;
Morris, Garrett M.;
Biggin, Philip C.

Publication type:

Article

GraphDTI: A robust deep learning predictor of drug-target interactions from multiple heterogeneous data.

Published in:

Journal of Cheminformatics, 2021, v. 13, n. 1, p. 1, doi. 10.1186/s13321-021-00540-0

By:

Liu, Guannan;
Singha, Manali;
Pu, Limeng;
Neupane, Prasanga;
Feinstein, Joseph;
Wu, Hsiao-Chun;
Ramanujam, J.;
Brylinski, Michal

Publication type:

Article

QPHAR: quantitative pharmacophore activity relationship: method and validation.

Published in:

Journal of Cheminformatics, 2021, v. 13, n. 1, p. 1, doi. 10.1186/s13321-021-00537-9

By:

Kohlbacher, Stefan M.;
Langer, Thierry;
Seidel, Thomas

Publication type:

Article

MLSolvA: solvation free energy prediction from pairwise atomistic interactions by machine learning.

Published in:

Journal of Cheminformatics, 2021, v. 13, n. 1, p. 1, doi. 10.1186/s13321-021-00533-z

By:

Lim, Hyuntae;
Jung, YounJoon

Publication type:

Article

Ensemble completeness in conformer sampling: the case of small macrocycles.

Published in:

Journal of Cheminformatics, 2021, v. 13, n. 1, p. 1, doi. 10.1186/s13321-021-00524-0

By:

Seep, Lea;
Bonin, Anne;
Meier, Katharina;
Diedam, Holger;
Göller, Andreas H.

Publication type:

Article

"Molecular Anatomy": a new multi-dimensional hierarchical scaffold analysis tool.

Published in:

Journal of Cheminformatics, 2021, v. 13, n. 1, p. 1, doi. 10.1186/s13321-021-00526-y

By:

Manelfi, Candida;
Gemei, Marica;
Talarico, Carmine;
Cerchia, Carmen;
Fava, Anna;
Lunghini, Filippo;
Beccari, Andrea Rosario

Publication type:

Article

Charged aerosol detector response modeling for fatty acids based on experimental settings and molecular features: a machine learning approach.

Published in:

Journal of Cheminformatics, 2021, v. 13, n. 1, p. 1, doi. 10.1186/s13321-021-00532-0

By:

Pawellek, Ruben;
Krmar, Jovana;
Leistner, Adrian;
Djajić, Nevena;
Otašević, Biljana;
Protić, Ana;
Holzgrabe, Ulrike

Publication type:

Article

Extended similarity indices: the benefits of comparing more than two objects simultaneously. Part 1: Theory and characteristics†.

Published in:

Journal of Cheminformatics, 2021, v. 13, n. 1, p. 1, doi. 10.1186/s13321-021-00505-3

By:

Miranda-Quintana, Ramón Alain;
Bajusz, Dávid;
Rácz, Anita;
Héberger, Károly

Publication type:

Article

Optimized SQE atomic charges for peptides accessible via a web application.

Published in:

Journal of Cheminformatics, 2021, v. 13, n. 1, p. 1, doi. 10.1186/s13321-021-00528-w

By:

Schindler, Ondřej;
Raček, Tomáš;
Maršavelski, Aleksandra;
Koča, Jaroslav;
Berka, Karel;
Svobodová, Radka

Publication type:

Article