Works matching IS 17582946 AND DT 2022 AND VI 14 AND IP 1

Results: 95

Scalable training of graph convolutional neural networks for fast and accurate predictions of HOMO-LUMO gap in molecules.

Published in:

Journal of Cheminformatics, 2022, v. 14, n. 1, p. 1, doi. 10.1186/s13321-022-00652-1

By:

Choi, Jong Youl;
Zhang, Pei;
Mehta, Kshitij;
Blanchard, Andrew;
Lupo Pasini, Massimiliano

Publication type:

Article

Improving VAE based molecular representations for compound property prediction.

Published in:

Journal of Cheminformatics, 2022, v. 14, n. 1, p. 1, doi. 10.1186/s13321-022-00648-x

By:

Tevosyan, Ani;
Khondkaryan, Lusine;
Khachatrian, Hrant;
Tadevosyan, Gohar;
Apresyan, Lilit;
Babayan, Nelly;
Stopper, Helga;
Navoyan, Zaven

Publication type:

Article

DrugTax: package for drug taxonomy identification and explainable feature extraction.

Published in:

Journal of Cheminformatics, 2022, v. 14, n. 1, p. 1, doi. 10.1186/s13321-022-00649-w

By:

Preto, A. J.;
Correia, Paulo C.;
Moreira, Irina S.

Publication type:

Article

Implementation of a soft grading system for chemistry in a Moodle plugin.

Published in:

Journal of Cheminformatics, 2022, v. 14, n. 1, p. 1, doi. 10.1186/s13321-022-00645-0

By:

Plyer, Louis;
Marcou, Gilles;
Perves, Céline;
Schurhammer, Rachel;
Varnek, Alexandre

Publication type:

Article

A fingerprints based molecular property prediction method using the BERT model.

Published in:

Journal of Cheminformatics, 2022, v. 14, n. 1, p. 1, doi. 10.1186/s13321-022-00650-3

By:

Wen, Naifeng;
Liu, Guanqun;
Zhang, Jie;
Zhang, Rubo;
Fu, Yating;
Han, Xu

Publication type:

Article

One class classification for the detection of β2 adrenergic receptor agonists using single-ligand dynamic interaction data.

Published in:

Journal of Cheminformatics, 2022, v. 14, n. 1, p. 1, doi. 10.1186/s13321-022-00654-z

By:

Chiesa, Luca;
Kellenberger, Esther

Publication type:

Article

Augmented Hill-Climb increases reinforcement learning efficiency for language-based de novo molecule generation.

Published in:

Journal of Cheminformatics, 2022, v. 14, n. 1, p. 1, doi. 10.1186/s13321-022-00646-z

By:

Thomas, Morgan;
O'Boyle, Noel M.;
Bender, Andreas;
de Graaf, Chris

Publication type:

Article

Random-forest model for drug–target interaction prediction via Kullbeck–Leibler divergence.

Published in:

Journal of Cheminformatics, 2022, v. 14, n. 1, p. 1, doi. 10.1186/s13321-022-00644-1

By:

Ahn, Sangjin;
Lee, Si Eun;
Kim, Mi-hyun

Publication type:

Article

TUCAN: A molecular identifier and descriptor applicable to the whole periodic table from hydrogen to oganesson.

Published in:

Journal of Cheminformatics, 2022, v. 14, n. 1, p. 1, doi. 10.1186/s13321-022-00640-5

By:

Brammer, Jan C.;
Blanke, Gerd;
Kellner, Claudia;
Hoffmann, Alexander;
Herres-Pawlis, Sonja;
Schatzschneider, Ulrich

Publication type:

Article

What makes a reaction network "chemical"?

Published in:

Journal of Cheminformatics, 2022, v. 14, n. 1, p. 1, doi. 10.1186/s13321-022-00621-8

By:

Müller, Stefan;
Flamm, Christoph;
Stadler, Peter F.

Publication type:

Article

Conditional reduction of the loss value versus reinforcement learning for biassing a de-novo drug design generator.

Published in:

Journal of Cheminformatics, 2022, v. 14, n. 1, p. 1, doi. 10.1186/s13321-022-00643-2

By:

Chadi, Mohamed-Amine;
Mousannif, Hajar;
Aamouche, Ahmed

Publication type:

Article

From theory to experiment: transformer-based generation enables rapid discovery of novel reactions.

Published in:

Journal of Cheminformatics, 2022, v. 14, n. 1, p. 1, doi. 10.1186/s13321-022-00638-z

By:

Wang, Xinqiao;
Yao, Chuansheng;
Zhang, Yun;
Yu, Jiahui;
Qiao, Haoran;
Zhang, Chengyun;
Wu, Yejian;
Bai, Renren;
Duan, Hongliang

Publication type:

Article

Machine learning for identification of silylated derivatives from mass spectra.

Published in:

Journal of Cheminformatics, 2022, v. 14, n. 1, p. 1, doi. 10.1186/s13321-022-00636-1

By:

Ljoncheva, Milka;
Stepišnik, Tomaž;
Kosjek, Tina;
Džeroski, Sašo

Publication type:

Article

Review of techniques and models used in optical chemical structure recognition in images and scanned documents.

Published in:

Journal of Cheminformatics, 2022, v. 14, n. 1, p. 1, doi. 10.1186/s13321-022-00642-3

By:

Musazade, Fidan;
Jamalova, Narmin;
Hasanov, Jamaladdin

Publication type:

Article

An initial investigation of accuracy required for the identification of small molecules in complex samples using quantum chemical calculated NMR chemical shifts.

Published in:

Journal of Cheminformatics, 2022, v. 14, n. 1, p. 1, doi. 10.1186/s13321-022-00587-7

By:

Yesiltepe, Yasemin;
Govind, Niranjan;
Metz, Thomas O.;
Renslow, Ryan S.

Publication type:

Article

Robustness under parameter and problem domain alterations of Bayesian optimization methods for chemical reactions.

Published in:

Journal of Cheminformatics, 2022, v. 14, n. 1, p. 1, doi. 10.1186/s13321-022-00641-4

By:

Khondaker, Rubaiyat Mohammad;
Gow, Stephen;
Kanza, Samantha;
Frey, Jeremy G;
Niranjan, Mahesan

Publication type:

Article

Systemic evolutionary chemical space exploration for drug discovery.

Published in:

Journal of Cheminformatics, 2022, v. 14, n. 1, p. 1, doi. 10.1186/s13321-022-00598-4

By:

Lu, Chong;
Liu, Shien;
Shi, Weihua;
Yu, Jun;
Zhou, Zhou;
Zhang, Xiaoxiao;
Lu, Xiaoli;
Cai, Faji;
Xia, Ning;
Wang, Yikai

Publication type:

Article

Deep learning-driven prediction of drug mechanism of action from large-scale chemical-genetic interaction profiles.

Published in:

Journal of Cheminformatics, 2022, v. 14, n. 1, p. 1, doi. 10.1186/s13321-022-00596-6

By:

Liu, Chengyou;
Hogan, Andrew M.;
Sturm, Hunter;
Khan, Mohd Wasif;
Islam, Md. Mohaiminul;
Rahman, A. S. M. Zisanur;
Davis, Rebecca;
Cardona, Silvia T.;
Hu, Pingzhao

Publication type:

Article

Application of deep metric learning to molecular graph similarity.

Published in:

Journal of Cheminformatics, 2022, v. 14, n. 1, p. 1, doi. 10.1186/s13321-022-00595-7

By:

Coupry, Damien E.;
Pogány, Peter

Publication type:

Article

Integrating concept of pharmacophore with graph neural networks for chemical property prediction and interpretation.

Published in:

Journal of Cheminformatics, 2022, v. 14, n. 1, p. 1, doi. 10.1186/s13321-022-00634-3

By:

Kong, Yue;
Zhao, Xiaoman;
Liu, Ruizi;
Yang, Zhenwu;
Yin, Hongyan;
Zhao, Bowen;
Wang, Jinling;
Qin, Bingjie;
Yan, Aixia

Publication type:

Article

Explaining and avoiding failure modes in goal-directed generation of small molecules.

Published in:

Journal of Cheminformatics, 2022, v. 14, n. 1, p. 1, doi. 10.1186/s13321-022-00601-y

By:

Langevin, Maxime;
Vuilleumier, Rodolphe;
Bianciotto, Marc

Publication type:

Article

FPocketWeb: protein pocket hunting in a web browser.

Published in:

Journal of Cheminformatics, 2022, v. 14, n. 1, p. 1, doi. 10.1186/s13321-022-00637-0

By:

Kochnev, Yuri;
Durrant, Jacob D.

Publication type:

Article

FPocketWeb: protein pocket hunting in a web browser.

Published in:

Journal of Cheminformatics, 2022, v. 14, n. 1, p. 1, doi. 10.1186/s13321-022-00637-0

By:

Kochnev, Yuri;
Durrant, Jacob D.

Publication type:

Article

European Registry of Materials: global, unique identifiers for (undisclosed) nanomaterials.

Published in:

Journal of Cheminformatics, 2022, v. 14, n. 1, p. 1, doi. 10.1186/s13321-022-00614-7

By:

van Rijn, Jeaphianne;
Afantitis, Antreas;
Culha, Mustafa;
Dusinska, Maria;
Exner, Thomas E.;
Jeliazkova, Nina;
Longhin, Eleonora Marta;
Lynch, Iseult;
Melagraki, Georgia;
Nymark, Penny;
Papadiamantis, Anastasios G.;
Winkler, David A.;
Yilmaz, Hulya;
Willighagen, Egon

Publication type:

Article

Predicting the mutation effects of protein–ligand interactions via end-point binding free energy calculations: strategies and analyses.

Published in:

Journal of Cheminformatics, 2022, v. 14, n. 1, p. 1, doi. 10.1186/s13321-022-00639-y

By:

Yu, Yang;
Wang, Zhe;
Wang, Lingling;
Tian, Sheng;
Hou, Tingjun;
Sun, Huiyong

Publication type:

Article

Using Jupyter Notebooks for re-training machine learning models.

Published in:

Journal of Cheminformatics, 2022, v. 14, n. 1, p. 1, doi. 10.1186/s13321-022-00635-2

By:

Smajić, Aljoša;
Grandits, Melanie;
Ecker, Gerhard F.

Publication type:

Article

Chemical named entity recognition in the texts of scientific publications using the naïve Bayes classifier approach.

Published in:

Journal of Cheminformatics, 2022, v. 14, n. 1, p. 1, doi. 10.1186/s13321-022-00633-4

By:

Tarasova, O. A.;
Rudik, A. V.;
Biziukova, N. Yu.;
Filimonov, D. A.;
Poroikov, V. V.

Publication type:

Article

Designing optimized drug candidates with Generative Adversarial Network.

Published in:

Journal of Cheminformatics, 2022, v. 14, n. 1, p. 1, doi. 10.1186/s13321-022-00623-6

By:

Abbasi, Maryam;
Santos, Beatriz P.;
Pereira, Tiago C.;
Sofia, Raul;
Monteiro, Nelson R. C.;
Simões, Carlos J. V.;
Brito, Rui M. M.;
Ribeiro, Bernardete;
Oliveira, José L.;
Arrais, Joel P.

Publication type:

Article

Correction to: Designing optimized drug candidates with Generative Adversarial Network.

Published in:

2022

By:

Abbasi, Maryam;
Santos, Beatriz P.;
Pereira, Tiago C.;
Sofa, Raul;
Monteiro, Nelson R. C.;
Simões, Carlos J. V.;
Brito, Rui M. M.;
Ribeiro, Bernardete;
Oliveira, José L.;
Arrais, Joel P.

Publication type:

Correction Notice

Designing optimized drug candidates with Generative Adversarial Network.

Published in:

Journal of Cheminformatics, 2022, v. 14, n. 1, p. 1, doi. 10.1186/s13321-022-00623-6

By:

Abbasi, Maryam;
Santos, Beatriz P.;
Pereira, Tiago C.;
Sofia, Raul;
Monteiro, Nelson R. C.;
Simões, Carlos J. V.;
Brito, Rui M. M.;
Ribeiro, Bernardete;
Oliveira, José L.;
Arrais, Joel P.

Publication type:

Article

DECIMER—hand-drawn molecule images dataset.

Published in:

Journal of Cheminformatics, 2022, v. 14, n. 1, p. 1, doi. 10.1186/s13321-022-00620-9

By:

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

Publication type:

Article

Paths to Cheminformatics: Q&A with Norberto Sánchez-Cruz and Emma Schymanski.

Published in:

Journal of Cheminformatics, 2022, v. 14, n. 1, p. 1, doi. 10.1186/s13321-022-00628-1

By:

Sánchez-Cruz, Norberto;
Schymanski, Emma L.

Publication type:

Article

Confidence bands and hypothesis tests for hit enrichment curves.

Published in:

Journal of Cheminformatics, 2022, v. 14, n. 1, p. 1, doi. 10.1186/s13321-022-00629-0

By:

Ash, Jeremy R;
Hughes-Oliver, Jacqueline M

Publication type:

Article

SimVec: predicting polypharmacy side effects for new drugs.

Published in:

Journal of Cheminformatics, 2022, v. 14, n. 1, p. 1, doi. 10.1186/s13321-022-00632-5

By:

Lukashina, Nina;
Kartysheva, Elena;
Spjuth, Ola;
Virko, Elizaveta;
Shpilman, Aleksei

Publication type:

Article

Machine intelligence-driven framework for optimized hit selection in virtual screening.

Published in:

Journal of Cheminformatics, 2022, v. 14, n. 1, p. 1, doi. 10.1186/s13321-022-00630-7

By:

Kumar, Neeraj;
Acharya, Vishal

Publication type:

Article

Predicting protein network topology clusters from chemical structure using deep learning.

Published in:

Journal of Cheminformatics, 2022, v. 14, n. 1, p. 1, doi. 10.1186/s13321-022-00622-7

By:

Sreenivasan, Akshai P.;
Harrison, Philip J;
Schaal, Wesley;
Matuszewski, Damian J.;
Kultima, Kim;
Spjuth, Ola

Publication type:

Article

In silico prediction of UGT-mediated metabolism in drug-like molecules via graph neural network.

Published in:

Journal of Cheminformatics, 2022, v. 14, n. 1, p. 1, doi. 10.1186/s13321-022-00626-3

By:

Huang, Mengting;
Lou, Chaofeng;
Wu, Zengrui;
Li, Weihua;
Lee, Philip W.;
Tang, Yun;
Liu, Guixia

Publication type:

Article

Blood–brain barrier penetration prediction enhanced by uncertainty estimation.

Published in:

Journal of Cheminformatics, 2022, v. 14, n. 1, p. 1, doi. 10.1186/s13321-022-00619-2

By:

Tong, Xiaochu;
Wang, Dingyan;
Ding, Xiaoyu;
Tan, Xiaoqin;
Ren, Qun;
Chen, Geng;
Rong, Yu;
Xu, Tingyang;
Huang, Junzhou;
Jiang, Hualiang;
Zheng, Mingyue;
Li, Xutong

Publication type:

Article

BitterMatch: recommendation systems for matching molecules with bitter taste receptors.

Published in:

Journal of Cheminformatics, 2022, v. 14, n. 1, p. 1, doi. 10.1186/s13321-022-00612-9

By:

Margulis, Eitan;
Slavutsky, Yuli;
Lang, Tatjana;
Behrens, Maik;
Benjamini, Yuval;
Niv, Masha Y.

Publication type:

Article

LigninGraphs: lignin structure determination with multiscale graph modeling.

Published in:

Journal of Cheminformatics, 2022, v. 14, n. 1, p. 1, doi. 10.1186/s13321-022-00627-2

By:

Wang, Yifan;
Kalscheur, Jake;
Ebikade, Elvis;
Li, Qiang;
Vlachos, Dionisios G.

Publication type:

Article

Sequence-based prediction of protein binding regions and drug–target interactions.

Published in:

Journal of Cheminformatics, 2022, v. 14, n. 1, p. 1, doi. 10.1186/s13321-022-00584-w

By:

Lee, Ingoo;
Nam, Hojung

Publication type:

Article

Correction to: Pharmacological affinity fingerprints derived from bioactivity data for the identification of designer drugs.

Published in:

2022

By:

He, Kedan

Publication type:

Correction Notice

SwinOCSR: end-to-end optical chemical structure recognition using a Swin Transformer.

Published in:

Journal of Cheminformatics, 2022, v. 14, n. 1, p. 1, doi. 10.1186/s13321-022-00624-5

By:

Xu, Zhanpeng;
Li, Jianhua;
Yang, Zhaopeng;
Li, Shiliang;
Li, Honglin

Publication type:

Article

Designing optimized drug candidates with Generative Adversarial Network.

Published in:

Journal of Cheminformatics, 2022, v. 14, n. 1, p. 1, doi. 10.1186/s13321-022-00623-6

By:

Abbasi, Maryam;
Santos, Beatriz P.;
Pereira, Tiago C.;
Sofia, Raul;
Monteiro, Nelson R. C.;
Simões, Carlos J. V.;
Brito, Rui;
Ribeiro, Bernardete;
Oliveira, José L.;
Arrais, Joel P.

Publication type:

Article

AMADAR: a python-based package for large scale prediction of Diels–Alder transition state geometries and IRC path analysis.

Published in:

Journal of Cheminformatics, 2022, v. 14, n. 1, p. 1, doi. 10.1186/s13321-022-00618-3

By:

Isamura, Bienfait K.;
Lobb, Kevin A.

Publication type:

Article

Commentary: the first twelve years of the Journal of chemoinformatics.

Published in:

Journal of Cheminformatics, 2022, v. 14, n. 1, p. 1, doi. 10.1186/s13321-022-00617-4

By:

Willett, Peter

Publication type:

Article

KNIME workflow for retrieving causal drug and protein interactions, building networks, and performing topological enrichment analysis demonstrated by a DILI case study.

Published in:

Journal of Cheminformatics, 2022, v. 14, n. 1, p. 1, doi. 10.1186/s13321-022-00615-6

By:

Füzi, Barbara;
Malik-Sheriff, Rahuman S.;
Manners, Emma J.;
Hermjakob, Henning;
Ecker, Gerhard F.

Publication type:

Article

Diversifying cheminformatics.

Published in:

Journal of Cheminformatics, 2022, v. 14, n. 1, p. 1, doi. 10.1186/s13321-022-00597-5

By:

Zdrazil, Barbara;
Guha, Rajarshi

Publication type:

Article

DECIMER—hand-drawn molecule images dataset.

Published in:

Journal of Cheminformatics, 2022, v. 14, n. 1, p. 1, doi. 10.1186/s13321-022-00620-9

By:

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

Publication type:

Article

PIKAChU: a Python-based informatics kit for analysing chemical units.

Published in:

Journal of Cheminformatics, 2022, v. 14, n. 1, p. 1, doi. 10.1186/s13321-022-00616-5

By:

Terlouw, Barbara R.;
Vromans, Sophie P. J. M.;
Medema, Marnix H.

Publication type:

Article