Works matching DE "CHEMINFORMATICS"

Results: 771

SimSon: simple contrastive learning of SMILES for molecular property prediction Open Access.

Published in:

Bioinformatics, 2025, v. 41, n. 5, p. 1, doi. 10.1093/bioinformatics/btaf275

By:

Lee, Chae Eun;
Kim, Jin Sob;
Min, Jin Hong;
Han, Sung Won

Publication type:

Article

Cheminformatics Approaches to the Analysis of Additives for Sustainable Polymeric Materials.

Published in:

Polymers (20734360), 2025, v. 17, n. 11, p. 1522, doi. 10.3390/polym17111522

By:

Bărbulescu, Alina;
Barbeș, Lucica

Publication type:

Article

RESOLUTE in the NEW YEAR.

Published in:: Bio-IT World, 2006, v. 5, n. 10, p. 26
Publication type:: Article

Mastering the Art of QSAR.

Published in:

Bio-IT World, 2006, v. 5, n. 6, p. 34

By:

Russell, John

Publication type:

Article

InforSense Approach to Data Sharing.

Published in:

Bio-IT World, 2005, v. 4, n. 3, p. 44

By:

Davies, Kevin

Publication type:

Article

Riding the New Wave.

Published in:

Bio-IT World, 2004, v. 3, n. 10, p. 42

By:

Salamone, Salvatore

Publication type:

Article

New Products.

Published in:: 2004
Publication type:: Product Review

Bridging Chemical Knowledge and Machine Learning for Performance Prediction of Organic Synthesis.

Published in:

Chemistry - A European Journal, 2023, v. 29, n. 6, p. 1, doi. 10.1002/chem.202202834

By:

Zhang, Shuo‐Qing;
Xu, Li‐Cheng;
Li, Shu‐Wen;
Oliveira, João C. A.;
Li, Xin;
Ackermann, Lutz;
Hong, Xin

Publication type:

Article

Chemoinformatics-assisted development of new anti-biofilm compounds.

Published in:

Applied Microbiology & Biotechnology, 2010, v. 87, n. 1, p. 309, doi. 10.1007/s00253-010-2471-0

By:

Dürig, Anna;
Kouskoumvekaki, Irene;
Vejborg, Rebecca M.;
Klemm, Per

Publication type:

Article

Deep learning and generative methods in cheminformatics and chemical biology: navigating small molecule space intelligently.

Published in:

Biochemical Journal, 2020, v. 477, n. 23, p. 4559, doi. 10.1042/BCJ20200781

By:

Kell, Douglas B.;
Samanta, Soumitra;
Swainston, Neil

Publication type:

Article

NavMol 3.0: enabling the representation of metabolic reactions by blind users.

Published in:

Bioinformatics, 2018, v. 34, n. 1, p. 120, doi. 10.1093/bioinformatics/btx556

By:

Binev, Yuri;
Peixoto, Daniela;
Pereira, Florbela;
Rodrigues, Ian;
Cavaco, Sofia;
Lobo, Ana M;
Aires-de-Sousa, João

Publication type:

Article

CIIPro: a new read-across portal to fill data gaps using public large-scale chemical and biological data.

Published in:

Bioinformatics, 2017, v. 33, n. 3, p. 464, doi. 10.1093/bioinformatics/btw640

By:

Russo, Daniel P.;
Kim, Marlene T.;
Wenyi Wang;
Pinolini, Daniel;
Shende, Sunil;
Strickland, Judy;
Hartung, Thomas;
Hao Zhu

Publication type:

Article

Rcpi: R/Bioconductor package to generate various descriptors of proteins, compounds and their interactions.

Published in:

2015

By:

Cao, Dong-Sheng;
Xiao, Nan;
Xu, Qing-Song;
Chen, Alex F.

Publication type:

Product Review

myChEMBL: a virtual machine implementation of open data and cheminformatics tools.

Published in:

Bioinformatics, 2014, v. 30, n. 2, p. 298, doi. 10.1093/bioinformatics/btt666

By:

Ochoa, Rodrigo;
Davies, Mark;
Papadatos, George;
Atkinson, Francis;
Overington, John P.

Publication type:

Article

ChemoPy: freely available python package for computational biology and chemoinformatics.

Published in:

Bioinformatics, 2013, v. 29, n. 8, p. 1092, doi. 10.1093/bioinformatics/btt105

By:

Cao, Dong-Sheng;
Xu, Qing-Song;
Hu, Qian-Nan;
Liang, Yi-Zeng

Publication type:

Article

Chembench: a cheminformatics workbench.

Published in:

Bioinformatics, 2010, v. 26, n. 23, p. 3000, doi. 10.1093/bioinformatics/btq556

By:

Walker, Theo;
Grulke, Christopher M.;
Pozefsky, Diane;
Tropsha, Alexander

Publication type:

Article

DSSTox chemical-index files for exposure-related experiments in ArrayExpress and Gene Expression Omnibus: enabling toxico-chemogenomics data linkages.

Published in:

Bioinformatics, 2009, v. 25, n. 5, p. 692

By:

ClarLynda R. Williams-DeVane;
Maritja A. Wolf;
Ann M. Richard

Publication type:

Article

碳基材料在电化学传感中的研究进展.

Published in:

Journal of Central China Normal University, 2023, v. 57, n. 2, p. 228, doi. 10.19603/j.cnki.1000-1190.2023.02.007

By:

江吉周;
白赛帅;
何小苗;
吴晶;
熊志国;
廖国东;
邹菁

Publication type:

Article

Improving the Safety Assessment of Chemicals and Drug Candidates by the Integration of Bioinformatics and Chemoinformatics Data.

Published in:

Basic & Clinical Pharmacology & Toxicology, 2018, v. 123, p. 29, doi. 10.1111/bcpt.12956

By:

Steger‐Hartmann, Thomas;
Pognan, Francois

Publication type:

Article

In Silico Interaction of Select Cardiovascular Drugs with the Developmental Signal Pathway Pax3.

Published in:

Misan Journal of Academic Studies, 2024, v. 23, n. 49, p. 113, doi. 10.54633/2333-023-049-011

By:

Al-Saray, Sarah T.

Publication type:

Article

БИБЛИОТЕЧНАТА ПРОФЕСИЯ ПРЕЗ 21 ВЕК - ОТ ПОДГОТОВКАТА ДО УСПЕШНАТА РЕАЛИЗАЦИЯ.

Published in:

Management & Education / Upravlenie i Obrazovanie, 2023, v. 19, n. 3, p. 157

By:

Янкова, Иванка;
Димитрова, Деница;
Станчева, Силвия;
Василева, Румелина

Publication type:

Article

Improving Usability and Accessibility of Cheminformatics Tools for Chemists through Cyberinfrastructure and Education.

Published in:

In Silico Biology, 2012, v. 11, n. 1/2, p. 41, doi. 10.3233/ci-2008-0015

By:

Guha, Rajarshi;
Wiggins, Gary D.;
Wild, David J.;
Baik, Mu-Hyun;
Pierce and, Marlon E.;
Fox, Geoffrey C.

Publication type:

Article

ChemModLab: A Web-Based Cheminformatics Modeling Laboratory.

Published in:

In Silico Biology, 2012, v. 11, n. 1/2, p. 61, doi. 10.3233/ci-2008-0016

By:

Hughes-Oliver, Jacqueline M.;
Brooks, Atina D.;
Welch, William J.;
Khaledi, Morteza G.;
Hawkins, Douglas;
Young, S. Stanley;
Patil, Kirtesh;
Howell, Gary W.;
Ng, Raymond T.;
Chu, Moody T.

Publication type:

Article

Implementation of FAIR Practices in Computational Metabolomics Workflows—A Case Study.

Published in:

Metabolites (2218-1989), 2024, v. 14, n. 2, p. 118, doi. 10.3390/metabo14020118

By:

Zulfiqar, Mahnoor;
Crusoe, Michael R.;
König-Ries, Birgitta;
Steinbeck, Christoph;
Peters, Kristian;
Gadelha, Luiz

Publication type:

Article

Cheminformatics Bioprospection of Broad Spectrum Plant Secondary Metabolites Targeting the Spike Proteins of Omicron Variant and Wild-Type SARS-CoV-2.

Published in:

Metabolites (2218-1989), 2022, v. 12, n. 10, p. 982, doi. 10.3390/metabo12100982

By:

Aribisala, Jamiu Olaseni;
Aruwa, Christiana Eleojo;
Uthman, Taofik Olatunde;
Nurain, Ismaila Olanrewaju;
Idowu, Kehinde;
Sabiu, Saheed

Publication type:

Article

Cheminformatics Identification and Validation of Dipeptidyl Peptidase-IV Modulators from Shikimate Pathway-Derived Phenolic Acids towards Interventive Type-2 Diabetes Therapy.

Published in:

Metabolites (2218-1989), 2022, v. 12, n. 10, p. 937, doi. 10.3390/metabo12100937

By:

Balogun, Fatai Oladunni;
Naidoo, Kaylene;
Aribisala, Jamiu Olaseni;
Pillay, Charlene;
Sabiu, Saheed

Publication type:

Article

Structure Elucidation of Unknown Metabolites in Metabolomics by Combined NMR and MS/MS Prediction.

Published in:

Metabolites (2218-1989), 2018, v. 8, n. 1, p. 8, doi. 10.3390/metabo8010008

By:

Boiteau, Rene M.;
Hoyt, David W.;
Nicora, Carrie D.;
Kinmonth-Schultz, Hannah A.;
Ward, Joy K.;
Bingol, Kerem

Publication type:

Article

Computer-Aided Classification of New Psychoactive Substances.

Published in:

Journal of Chemistry, 2021, v. 2021, p. 1, doi. 10.1155/2021/4816970

By:

Bărbulescu, Alina;
Barbeș, Lucica;
Dumitriu, Cristian-Ştefan

Publication type:

Article

Exploring the Regulation Mechanism of Xihuang Pill, Olibanum and β-Boswellic Acid on the Biomolecular Network of Triple-Negative Breast Cancer Based on Transcriptomics and Chemical Informatics Methodology.

Published in:

Frontiers in Pharmacology, 2020, v. 11, p. 1, doi. 10.3389/fphar.2020.00825

By:

Yang, Kailin;
Zeng, Liuting;
Ge, Anqi;
Bao, Tingting;
Xu, Tao;
Xie, Xiaobing;
Liu, Lifang

Publication type:

Article

Chemoinformatics for corrosion science: Data‐driven modeling of corrosion inhibition by organic molecules.

Published in:

Molecular Informatics, 2024, v. 43, n. 11, p. 1, doi. 10.1002/minf.202400082

By:

Baskin, Igor;
Ein‐Eli, Yair

Publication type:

Article

Virtual screening of natural products to enhance melanogenosis.

Published in:

Molecular Informatics, 2024, v. 43, n. 9, p. 1, doi. 10.1002/minf.202300335

By:

Bournez, Colin;
Gally, José‐Manuel;
Aci‐Sèche, Samia;
Bernard, Philippe;
Bonnet, Pascal

Publication type:

Article

A new set of KNIME nodes implementing the QPhAR algorithm.

Published in:

Molecular Informatics, 2023, v. 42, n. 5, p. 1, doi. 10.1002/minf.202200245

By:

Kohlbacher, Stefan M.;
Ibis, Gökhan;
Permann, Christian;
Bryant, Sharon;
Langer, Thierry;
Seidel, Thomas

Publication type:

Article

Automated detection of toxicophores and prediction of mutagenicity using PMCSFG algorithm.

Published in:

Molecular Informatics, 2023, v. 42, n. 3, p. 1, doi. 10.1002/minf.202200232

By:

Schietgat, Leander;
Cuissart, Bertrand;
De Grave, Kurt;
Efthymiadis, Kyriakos;
Bureau, Ronan;
Crémilleux, Bruno;
Ramon, Jan;
Lepailleur, Alban

Publication type:

Article

Chemoinformatics and Machine Learning Approaches for Identifying Antiviral Compounds.

Published in:

Molecular Informatics, 2022, v. 41, n. 4, p. 1, doi. 10.1002/minf.202100190

By:

John, Lijo;
Soujanya, Yarasi;
Mahanta, Hridoy Jyoti;
Narahari Sastry, G.

Publication type:

Article

Highly Accurate Filters to Flag Frequent Hitters in AlphaScreen Assays by Suggesting their Mechanism.

Published in:

Molecular Informatics, 2022, v. 41, n. 3, p. 1, doi. 10.1002/minf.202100151

By:

Ghosh, Dipan;
Koch, Uwe;
Hadian, Kamyar;
Sattler, Michael;
Tetko, Igor V.

Publication type:

Article

Chemoinformatics for the Safety of Energetic and Reactive Materials at Ineris.

Published in:

Molecular Informatics, 2022, v. 41, n. 1, p. 1, doi. 10.1002/minf.202000190

By:

Fayet, Guillaume;
Rotureau, Patricia

Publication type:

Article

Differential Consistency Analysis: Which Similarity Measures can be Applied in Drug Discovery?

Published in:

Molecular Informatics, 2021, v. 40, n. 7, p. 1, doi. 10.1002/minf.202060017

By:

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

Publication type:

Article

Ambit‐SLN: an Open Source Software Library for Processing of Chemical Objects via SLN Linear Notation.

Published in:

Molecular Informatics, 2021, v. 40, n. 11, p. 1, doi. 10.1002/minf.202100027

By:

Kochev, Nikolay;
Jeliazkova, Nina;
Tancheva, Gergana

Publication type:

Article

Cheminformatics Analysis of Fluoroquinolones and their Inhibition Potency Against Four Pathogens.

Published in:

Molecular Informatics, 2021, v. 40, n. 5, p. 1, doi. 10.1002/minf.202000215

By:

Borrel, Alexandre;
Melander, Christian;
Fourches, Denis

Publication type:

Article

Cheminformatics in Natural Product‐based Drug Discovery.

Published in:

Molecular Informatics, 2020, v. 39, n. 12, p. 1, doi. 10.1002/minf.202000171

By:

Chen, Ya;
Kirchmair, Johannes

Publication type:

Article

7 th Strasbourg Summer School in Chemoinformatics.

Published in:: Molecular Informatics, 2020, v. 39, n. 12, p. 1, doi. 10.1002/minf.202081331
Publication type:: Article

Cheminformatics Analysis of Natural Product Scaffolds: Comparison of Scaffolds Produced by Animals, Plants, Fungi and Bacteria.

Published in:

Molecular Informatics, 2020, v. 39, n. 11, p. 1, doi. 10.1002/minf.202000017

By:

Ertl, Peter;
Schuhmann, Tim

Publication type:

Article

Inverse‐QSPR for de novo Design: A Review.

Published in:

Molecular Informatics, 2020, v. 39, n. 4, p. 1, doi. 10.1002/minf.201900087

By:

Gantzer, Philippe;
Creton, Benoit;
Nieto‐Draghi, Carlos

Publication type:

Article

Cover Picture: (Mol. Inf. 1‐2/2020).

Published in:: Molecular Informatics, 2020, v. 39, n. 1/2, p. N.PAG, doi. 10.1002/minf.202080101
Publication type:: Article

The Acid/Base Profile of a Large Food Chemical Database.

Published in:

Molecular Informatics, 2019, v. 38, n. 6, p. N.PAG, doi. 10.1002/minf.201800171

By:

Santibáñez‐Morán, Marisa G.;
Rico‐Hidalgo, Mariel P.;
Manallack, David T.;
Medina‐Franco, José L.

Publication type:

Article

PySpark and RDKit: Moving towards Big Data in Cheminformatics.

Published in:

Molecular Informatics, 2019, v. 38, n. 6, p. N.PAG, doi. 10.1002/minf.201800082

By:

Lovrić, Mario;
Molero, José Manuel;
Kern, Roman

Publication type:

Article

A Survey of Multi‐task Learning Methods in Chemoinformatics.

Published in:

Molecular Informatics, 2019, v. 38, n. 4, p. N.PAG, doi. 10.1002/minf.201800108

By:

Sosnin, Sergey;
Vashurina, Mariia;
Withnall, Michael;
Karpov, Pavel;
Fedorov, Maxim;
Tetko, Igor V.

Publication type:

Article

Identification of New Potent Acetylcholinesterase Inhibitors Using Virtual Screening and in vitro Approaches.

Published in:

Molecular Informatics, 2019, v. 38, n. 5, p. N.PAG, doi. 10.1002/minf.201800118

By:

Mokrani, El Hassen;
Bensegueni, Abderrahmane;
Chaput, Ludovic;
Beauvineau, Claire;
Djeghim, Hanane;
Mouawad, Liliane

Publication type:

Article

An Introduction to the Foundations of Chemical Information Theory. Tarski-Lesniewski Logical Structures and the Organization of Natural Sorts and Kinds.

Published in:

Information (2078-2489), 2017, v. 8, n. 1, p. 15, doi. 10.3390/info8010015

By:

Chandler, Jerry L. R.

Publication type:

Article

IN THE SEARCH OF AURORA-A KINASE INHIBITORS AS ANTITUMOR AGENTS.

Published in:

Romanian Journal of Biophysics, 2014, v. 24, n. 4, p. 1

By:

NIŢULESCU, G. M.;
OLARU, O. T.;
NEDELCU, GEORGIANA

Publication type:

Article