Works about CHEMINFORMATICS

Results: 771

From Complex Behavior to New Drugs: Chemoinformatics Shows the Way.

Published in:

PLoS Biology, 2013, v. 11, n. 11, p. 1, doi. 10.1371/journal.pbio.1001713

By:

Robinson, Richard

Publication type:

Article

Enzymatic Writing to Soft Films: Potential to Filter, Store, and Analyze Biologically Relevant Chemical Information.

Published in:

Advanced Functional Materials, 2014, v. 24, n. 4, p. 480, doi. 10.1002/adfm.201301434

By:

Liu, Yi;
Kim, Eunkyoung;
Lee, Morgan E.;
Zhang, Boce;
Elabd, Yossef A.;
Wang, Qin;
White, Ian M.;
Bentley, William E.;
Payne, Gregory F.

Publication type:

Article

Cyclohexane and Beyond: Tangled Hexagons and Octahedra.

Published in:

Helvetica Chimica Acta, 2022, v. 105, n. 10, p. 1, doi. 10.1002/hlca.202200071

By:

O'Keeffe, Michael;
Treacy, Michael M. J.

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

Discovery of new 2,4-diaminopyrimidines derivatives as EGFRT790M kinase inhibitors: a structure-based approach with DFT calculation, drug-likeness, ADME-toxicity properties evaluation and MD simulation.

Published in:

Umm Al-Qura University Journal of Applied Sciences (Springer Nature), 2024, v. 10, n. 2, p. 257, doi. 10.1007/s43994-023-00099-6

By:

Ibrahim, Muhammad Tukur;
Tabti, Kamal;
Abdulsalam, Safiya;
Tahir, Abdulsalam Salisu;
Mahmoud, Abdulhamid;
Danmallam, Aisha Muhammad

Publication type:

Article

Chemoinformatics Analysis of the Colour Fastness Properties of Acid and Direct Dyes in Textile Coloration.

Published in:

Colorants, 2022, v. 1, n. 3, p. 280, doi. 10.3390/colorants1030017

By:

Ran, Jianhua;
Pryazhnikova, Victoria G.;
Telegin, Felix Y.

Publication type:

Article

The Chemistry Development Kit in 2024: improving cheminformatics research.

Published in:

Research Ideas & Outcome Journal, 2024, p. 1, doi. 10.3897/rio.10.e124884

By:

Willighagen, Egon;
Teunis, Marc A.T.;
De Haan, Alyanne

Publication type:

Article

基于机器学习算法的食品污染物神经毒性预测模型建立.

Published in:

Modern Food Science & Technology, 2022, v. 38, n. 4, p. 216, doi. 10.13982/j.mfst.1673-9078.2022.4.0727

By:

周悦;
李潇岚;
程薇;
冯艳;
王艳

Publication type:

Article

Computer-Aided Methods for Molecular Classification.

Published in:

Mathematics (2227-7390), 2022, v. 10, n. 9, p. 1543, doi. 10.3390/math10091543

By:

Bărbulescu, Alina;
Barbeș, Lucica;
Dumitriu, Cristian Ștefan

Publication type:

Article

Quimioinformática, Inteligencia Artificial y la Química de Alimentos.

Published in:

TIP Revista Especializada en Ciencias Químico-Biológicas, 2024, v. 27, p. 1, doi. 10.22201/fesz.23958723e.2024.652

By:

Avellaneda-Tamayo, Juan F.;
Sánchez-Ruiz, Andrés;
Savic, Biljana;
Medina-Franco, José L.;
Colmenarejo, Gonzalo

Publication type:

Article

A Study of Families of Bistar and Corona Product of Graph: Reverse Topological Indices.

Published in:

Malaysian Journal of Mathematical Sciences, 2023, v. 17, n. 4, p. 575, doi. 10.47836/mjms.17.4.04

By:

Gowtham, K. J.;
Husin, M. N.

Publication type:

Article

Diversity-Oriented Synthesis of Natural-Product-like Libraries Containing a 3-Methylbenzofuran Moiety for the Discovery of New Chemical Elicitors.

Published in:

ChemistryOpen, 2017, v. 6, n. 1, p. 102, doi. 10.1002/open.201600118

By:

He, Xingrui;
ChEN, Xia;
Lin, Songbo;
Mo, Xiaochang;
Zhou, PENgyong;
Zhang, Zhihao;
Lu, Yaoyao;
Yang, Yu;
Gu, Haining;
Shang, Zhicai;
Lou, YonggEN;
Wu, Jun

Publication type:

Article

Modeling from Theory and Modeling from Data: Complementary or Alternative Approaches? The Case of Ionic Liquids.

Published in:

ChemistryOpen, 2017, v. 6, n. 1, p. 90, doi. 10.1002/open.201600119

By:

Paternò, Alessio;
Goracci, Laura;
Scire, Salvatore;
Musumarra, Giuseppe

Publication type:

Article

Chemical signatures and new drug targets for gametocytocidal drug development.

Published in:

Scientific Reports, 2014, p. 1, doi. 10.1038/srep03743

By:

Wei Sun;
Tanaka, Takeshi Q.;
Magle, Crystal T.;
Huang, Wenwei;
Southall, Noel;
Huang, Ruili;
Dehdashti, Seameen J.;
McKew, John C.;
Williamson, Kim C.;
Wei Zheng

Publication type:

Article

Accurate prediction of personalized olfactory perception from large-scale chemoinformatic features.

Published in:

GigaScience, 2018, v. 7, n. 2, p. 1, doi. 10.1093/gigascience/gix127

By:

Hongyang Li;
Panwar, Bharat;
Omenn, Gilbert S.;
Yuanfang Guan

Publication type:

Article

Exploring G Protein-Coupled Receptors (GPCRs) Ligand Space via Cheminformatics Approaches: Impact on Rational Drug Design.

Published in:

Frontiers in Pharmacology, 2018, p. 1, doi. 10.3389/fphar.2018.00128

By:

Basith, Shaherin;
Cui, Minghua;
Macalino, Stephani J. Y.;
Park, Jongmi;
Clavio, Nina A. B.;
Kang, Soosung;
Choi, Sun

Publication type:

Article

ToxiM: A Toxicity Prediction Tool for Small Molecules Developed Using Machine Learning and Chemoinformatics Approaches.

Published in:

Frontiers in Pharmacology, 2017, p. 1, doi. 10.3389/fphar.2017.00880

By:

Sharma, Ashok K.;
Srivastava, Gopal N.;
Roy, Ankita;
Sharma, Vineet K.

Publication type:

Article

Ausschreibung: CIC‐Förderpreis für Computational Chemistry.

Published in:: Nachrichten aus der Chemie, 2018, v. 66, n. 4, p. 468, doi. 10.1002/nadc.20184074789
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

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

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

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

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

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

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

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

Cover Picture: (Mol. Inf. 9‐10/2018).

Published in:: Molecular Informatics, 2018, v. 37, n. 9/10, p. 1, doi. 10.1002/minf.201881001
Publication type:: Article

6th Strasbourg Summer School in Chemoinformatics.

Published in:

2018

By:

Varnek, Alexandre

Publication type:

Proceeding

Cheminformatics Driven Development of Novel Therapies for Drug Resistant Prostate Cancer.

Published in:

Molecular Informatics, 2018, v. 37, n. 9/10, p. 1, doi. 10.1002/minf.201800043

By:

Ban, Fuqiang;
Dalal, Kush;
LeBlanc, Eric;
Morin, Hélène;
Rennie, Paul S.;
Cherkasov, Artem

Publication type:

Article

Cheminformatics in Drug Discovery, an Industrial Perspective.

Published in:

Molecular Informatics, 2018, v. 37, n. 9/10, p. 1, doi. 10.1002/minf.201800041

By:

Chen, Hongming;
Kogej, Thierry;
Engkvist, Ola

Publication type:

Article

Cheminformatics Analysis of Dynamic WNK‐Inhibitor Interactions.

Published in:

Molecular Informatics, 2018, v. 37, n. 6/7, p. 1, doi. 10.1002/minf.201700138

By:

Kuenemann, Melaine A.;
Fourches, Denis

Publication type:

Article

Cheminformatics and the Mean.

Published in:: Molecular Informatics, 2018, v. 37, n. 1/2, p. 1, doi. 10.1002/minf.201880132
Publication type:: Article

Transductive Ridge Regression in Structure‐activity Modeling.

Published in:

Molecular Informatics, 2018, v. 37, n. 1/2, p. 1, doi. 10.1002/minf.201700112

By:

Marcou, Gilles;
Delouis, Grace;
Mokshyna, Olena;
Horvath, Dragos;
Lachiche, Nicolas;
Varnek, Alexandre

Publication type:

Article

Identification of Bioactive Scaffolds Based on QSAR Models.

Published in:

Molecular Informatics, 2018, v. 37, n. 1/2, p. 1, doi. 10.1002/minf.201700103

By:

Nakagawa, Tomoki;
Miyao, Tomoyuki;
Funatsu, Kimito

Publication type:

Article

Chemoinformatic Classification Methods and their Applicability Domain.

Published in:

Molecular Informatics, 2016, v. 35, n. 5, p. 160, doi. 10.1002/minf.201501019

By:

Mathea, Miriam;
Klingspohn, Waldemar;
Baumann, Knut

Publication type:

Article

Multi-target Fragments Display Versatile Binding Modes.

Published in:

Molecular Informatics, 2017, v. 36, n. 10, p. n/a, doi. 10.1002/minf.201700042

By:

Drwal, Malgorzata N.;
Bret, Guillaume;
Kellenberger, Esther

Publication type:

Article

Chemoinformatics in France.

Published in:

2017

By:

Varnek, Alexandre

Publication type:

Editorial

Cover Picture: (Mol. Inf. 10/2017).

Published in:: Molecular Informatics, 2017, v. 36, n. 10, p. n/a, doi. 10.1002/minf.201781001
Publication type:: Article

Computational Biology and Chemistry in MTi: Emphasis on the Prediction of Some ADMET Properties.

Published in:

Molecular Informatics, 2017, v. 36, n. 10, p. n/a, doi. 10.1002/minf.201700008

By:

Miteva, Maria A.;
Villoutreix, Bruno O.

Publication type:

Article