Works matching IS 1758-2946 AND VI 14 AND IP 1 AND DT 2022

Results: 95

TCMSID: a simplified integrated database for drug discovery from traditional chinese medicine.

Published in:

Journal of Cheminformatics, 2022, v. 14, n. 1, p. 1, doi. 10.1186/s13321-022-00670-z

By:

Zhang, Liu-Xia;
Dong, Jie;
Wei, Hui;
Shi, Shao-Hua;
Lu, Ai-Ping;
Deng, Gui-Ming;
Cao, Dong-Sheng

Publication type:

Article

Investigation of the structure-odor relationship using a Transformer model.

Published in:

Journal of Cheminformatics, 2022, v. 14, n. 1, p. 1, doi. 10.1186/s13321-022-00671-y

By:

Zheng, Xiaofan;
Tomiura, Yoichi;
Hayashi, Kenshi

Publication type:

Article

Human-in-the-loop assisted de novo molecular design.

Published in:

Journal of Cheminformatics, 2022, v. 14, n. 1, p. 1, doi. 10.1186/s13321-022-00667-8

By:

Sundin, Iiris;
Voronov, Alexey;
Xiao, Haoping;
Papadopoulos, Kostas;
Bjerrum, Esben Jannik;
Heinonen, Markus;
Patronov, Atanas;
Kaski, Samuel;
Engkvist, Ola

Publication type:

Article

Visualizing chemical space networks with RDKit and NetworkX.

Published in:

Journal of Cheminformatics, 2022, v. 14, n. 1, p. 1, doi. 10.1186/s13321-022-00664-x

By:

Scalfani, Vincent F.;
Patel, Vishank D.;
Fernandez, Avery M.

Publication type:

Article

ReMODE: a deep learning-based web server for target-specific drug design.

Published in:

Journal of Cheminformatics, 2022, v. 14, n. 1, p. 1, doi. 10.1186/s13321-022-00665-w

By:

Wang, Mingyang;
Wang, Jike;
Weng, Gaoqi;
Kang, Yu;
Pan, Peichen;
Li, Dan;
Deng, Yafeng;
Li, Honglin;
Hsieh, Chang-Yu;
Hou, Tingjun

Publication type:

Article

An algorithm to classify homologous series within compound datasets.

Published in:

Journal of Cheminformatics, 2022, v. 14, n. 1, p. 1, doi. 10.1186/s13321-022-00663-y

By:

Lai, Adelene;
Schaub, Jonas;
Steinbeck, Christoph;
Schymanski, Emma L.

Publication type:

Article

ReMODE: a deep learning-based web server for target-specific drug design.

Published in:

Journal of Cheminformatics, 2022, v. 14, n. 1, p. 1, doi. 10.1186/s13321-022-00665-w

By:

Wang, Mingyang;
Wang, Jike;
Weng, Gaoqi;
Kang, Yu;
Pan, Peichen;
Li, Dan;
Deng, Yafeng;
Li, Honglin;
Hsieh, Chang-Yu;
Hou, Tingjun

Publication type:

Article

Predicting chemical structure using reinforcement learning with a stack-augmented conditional variational autoencoder.

Published in:

Journal of Cheminformatics, 2022, v. 14, n. 1, p. 1, doi. 10.1186/s13321-022-00666-9

By:

Kim, Hwanhee;
Ko, Soohyun;
Kim, Byung Ju;
Ryu, Sung Jin;
Ahn, Jaegyoon

Publication type:

Article

Chemoinformatics and artificial intelligence colloquium: progress and challenges in developing bioactive compounds.

Published in:

Journal of Cheminformatics, 2022, v. 14, n. 1, p. 1, doi. 10.1186/s13321-022-00661-0

By:

Bajorath, Jürgen;
Chávez-Hernández, Ana L.;
Duran-Frigola, Miquel;
Fernández-de Gortari, Eli;
Gasteiger, Johann;
López-López, Edgar;
Maggiora, Gerald M.;
Medina-Franco, José L.;
Méndez-Lucio, Oscar;
Mestres, Jordi;
Miranda-Quintana, Ramón Alain;
Oprea, Tudor I.;
Plisson, Fabien;
Prieto-Martínez, Fernando D.;
Rodríguez-Pérez, Raquel;
Rondón-Villarreal, Paola;
Saldívar-Gonzalez, Fernanda I.;
Sánchez-Cruz, Norberto;
Valli, Marilia

Publication type:

Article

MDDI-SCL: predicting multi-type drug-drug interactions via supervised contrastive learning.

Published in:

Journal of Cheminformatics, 2022, v. 14, n. 1, p. 1, doi. 10.1186/s13321-022-00659-8

By:

Lin, Shenggeng;
Chen, Weizhi;
Chen, Gengwang;
Zhou, Songchi;
Wei, Dong-Qing;
Xiong, Yi

Publication type:

Article

Tuning gradient boosting for imbalanced bioassay modelling with custom loss functions.

Published in:

Journal of Cheminformatics, 2022, v. 14, n. 1, p. 1, doi. 10.1186/s13321-022-00657-w

By:

Boldini, Davide;
Friedrich, Lukas;
Kuhn, Daniel;
Sieber, Stephan A.

Publication type:

Article

Scaffold Generator: a Java library implementing molecular scaffold functionalities in the Chemistry Development Kit (CDK).

Published in:

Journal of Cheminformatics, 2022, v. 14, n. 1, p. 1, doi. 10.1186/s13321-022-00656-x

By:

Schaub, Jonas;
Zander, Julian;
Zielesny, Achim;
Steinbeck, Christoph

Publication type:

Article

Naturally-meaningful and efficient descriptors: machine learning of material properties based on robust one-shot ab initio descriptors.

Published in:

Journal of Cheminformatics, 2022, v. 14, n. 1, p. 1, doi. 10.1186/s13321-022-00658-9

By:

Tawfik, Sherif Abdulkader;
Russo, Salvy P.

Publication type:

Article

Development of machine learning classifiers to predict compound activity on prostate cancer cell lines.

Published in:

Journal of Cheminformatics, 2022, v. 14, n. 1, p. 1, doi. 10.1186/s13321-022-00647-y

By:

Bonanni, Davide;
Pinzi, Luca;
Rastelli, Giulio

Publication type:

Article

Correction : Random-forest model for drug–target interaction prediction via Kullback–Leibler divergence.

Published in:

2022

By:

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

Publication type:

Correction Notice

VGSC-DB: an online database of voltage-gated sodium channels.

Published in:

Journal of Cheminformatics, 2022, v. 14, n. 1, p. 1, doi. 10.1186/s13321-022-00655-y

By:

Wang, Gaoang;
Yu, Jiahui;
Du, Hongyan;
Shen, Chao;
Zhang, Xujun;
Liu, Yifei;
Zhang, Yangyang;
Cao, Dongsheng;
Pan, Peichen;
Hou, Tingjun

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

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

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

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

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

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

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

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

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

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

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

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

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

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

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

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

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