Works matching DE "CHEMINFORMATICS"

Results: 766

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

Glycine-induced formation and druggability score prediction of protein surface pockets.

Published in:

Journal of Bioinformatics & Computational Biology, 2019, v. 17, n. 5, p. N.PAG, doi. 10.1142/S0219720019500264

By:

Bongini, Pietro;
Niccolai, Neri;
Bianchini, Monica

Publication type:

Article

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

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

Development and assessment of a ChemInformatics model for accurate pK<sub>a</sub> prediction in aqueous medium.

Published in:

Theoretical Chemistry Accounts: Theory, Computation, & Modeling, 2023, v. 142, n. 9, p. 1, doi. 10.1007/s00214-023-03024-6

By:

Sanchez, Alec J.;
Raghavachari, Krishnan

Publication type:

Article

Combination of cheminformatics and bioinformatics to explore the chemical basis of the rhizomes and aerial parts of Dioscorea nipponica Makino.

Published in:

Journal of Pharmacy & Pharmacology, 2017, v. 69, n. 12, p. 1846, doi. 10.1111/jphp.12825

By:

Li, Xu‐zhao;
Zhang, Shuai‐nan;
Yang, Xu‐yan

Publication type:

Article

Exploring neurotherapeutic space: how many neurological drugs exist (or could exist)?

Published in:

Journal of Pharmacy & Pharmacology, 2011, v. 63, n. 1, p. 136, doi. 10.1111/j.2042-7158.2010.01161.x

By:

Weaver, Donald F.;
Weaver, Colin A.

Publication type:

Article

AbraLlama: Predicting Abraham Model Solute Descriptors and Modified Solvent Parameters Using Llama.

Published in:

Liquids (2673-8015), 2024, v. 4, n. 3, p. 518, doi. 10.3390/liquids4030029

By:

Lang, Andrew S. I. D.;
Lee, Youngmin

Publication type:

Article

The End of the "SONC" Saga: Judgment of the Court of Justice of 21 January 2021 in Case C-471/18 P, Federal Republic of Germany v ECHA.

Published in:

International Chemical Regulatory & Law Review (ICRL), 2021, v. 4, n. 1, p. 45

By:

Mullier, Eléonore;
Bonavita, Andrea

Publication type:

Article

Seed and Straw Characterization of Nine New Varieties of Camelina sativa (L.) Crantz.

Published in:

Land (2012), 2023, v. 12, n. 2, p. 328, doi. 10.3390/land12020328

By:

Montero-Muñoz, Iris;
Mostaza-Colado, David;
Capuano, Aníbal;
Mauri Ablanque, Pedro V.

Publication type:

Article

Managing, profiling and analyzing a library of 2.6 million compounds gathered from 32 chemical providers.

Published in:

Plant Foods for Human Nutrition, 2006, v. 61, n. 3, p. 389, doi. 10.1007/s11030-006-9033-5

By:

Monge, Aurélien;
Arrault, Alban;
Marot, Christophe;
Morin-Allory, Luc

Publication type:

Article

Cheminformatics analysis and learning in a data pipelining environment.

Published in:

Plant Foods for Human Nutrition, 2006, v. 61, n. 3, p. 283, doi. 10.1007/s11030-006-9041-5

By:

Hassan, Moises;
Brown, Robert D.;
Varma-O'Brien, Shikha;
Rogers, David

Publication type:

Article

BIOINFORMATICS AND CHEMINFORMATICS STUDY OF CARBAZOLE DERIVATIVES - P3C7, P3C7-A20 P3C7-S243, AND DE NOVO 2,5-DISUBSTITUTED 1,3,4-OXADIAZOLE DERIVATIVES.

Published in:

Farmacia, 2020, v. 68, n. 4, p. 665, doi. 10.31925/farmacia.2020.4.11

By:

GUMA (TANASIEV), NATALIA;
BORDEI (TELEHOIU), ALEXANDRA TEODORA;
LIMBAN, CARMEN;
SOGOR, CĂTĂLINA;
MANOLIU, LAURA;
AVRAM, SPERANȚA

Publication type:

Article

Software for Teaching Structure-Hydrophobicity Relationships.

Published in:

Biochemistry & Molecular Biology Education, 2005, v. 33, n. 1, p. 65, doi. 10.1002/bmb.2005.494033010427

By:

White, Brian;
Perna, Ilana;
Carlson, Reino

Publication type:

Article

Zherlock: An Open Source Data Analysis Software.

Published in:

SAR & QSAR in Environmental Research, 2003, v. 14, n. 5/6, p. 349, doi. 10.1080/10629360310001623944

By:

Alsberg, B. K.;
Kirkhus, L.;
Hagen, R.;
Knudsen, Ø.;
Tangstad, T.;
Anderssen, E.

Publication type:

Article

Comparison of MLR, PLS and GA-MLR in QSAR analysis*.

Published in:

SAR & QSAR in Environmental Research, 2003, v. 14, n. 5/6, p. 433, doi. 10.1080/10629360310001624015

By:

Saxena, A. K.;
Prathipati, P.

Publication type:

Article

Prediction of substances of weak toxicity from chemical structures. an epidemiological approach.

Published in:

SAR & QSAR in Environmental Research, 2003, v. 14, n. 5/6, p. 405, doi. 10.1080/10629360310001623971

By:

Yano, K.

Publication type:

Article

e-Molecular shapes and properties.

Published in:

SAR & QSAR in Environmental Research, 2003, v. 14, n. 5/6, p. 329, doi. 10.1080/10629360310001623926

By:

Carpy, A. J. M.;
Marchand-Geneste, N.

Publication type:

Article

Prediction of Biological Activity Spectra via The Internet.

Published in:

SAR & QSAR in Environmental Research, 2003, v. 14, n. 5/6, p. 339, doi. 10.1080/10629360310001623935

By:

Sadym, A.;
Lagunin, A.;
Filimonov, D.;
Poroikov, V.

Publication type:

Article

Web-based cheminformatics and molecular property prediction tools supporting drug design and development at Novartis.

Published in:

SAR & QSAR in Environmental Research, 2003, v. 14, n. 5/6, p. 321, doi. 10.1080/10629360310001673917

By:

Ertl, P.;
Mühlbacher, J.;
Rohde, B.;
Selzer, P.

Publication type:

Article

On Degree-Based Topological Indices of Kagome Graphene, and Carbon Kagome Nanotubes and Nanotori.

Published in:

Polycyclic Aromatic Compounds, 2024, v. 44, n. 9, p. 6099, doi. 10.1080/10406638.2023.2273883

By:

Taganap, Eduard C.

Publication type:

Article

Molecular Descriptor Analysis of Polyphenylene Superhoneycomb Networks.

Published in:

Polycyclic Aromatic Compounds, 2023, v. 43, n. 5, p. 4803, doi. 10.1080/10406638.2022.2094972

By:

Krishnan, Sathish;
Rajan, Bharati

Publication type:

Article

On Computations of Topological Descriptors of Kagome Lattice.

Published in:

Polycyclic Aromatic Compounds, 2022, v. 42, n. 8, p. 4895, doi. 10.1080/10406638.2021.1923537

By:

Iqbal, Zahid;
Aslam, Adnan;
Ishaq, Muhammad;
Gao, Wei

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

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

Identification of potent anti-Candida metabolites produced by the soft coral associated Streptomyces sp. HC14 using chemoinformatics.

Published in:

Scientific Reports, 2023, v. 13, n. 1, p. 1, doi. 10.1038/s41598-023-39568-7

By:

Abdella, Bahaa;
Abdella, Mohamed;
ElSharif, Hafed A.;
ElAhwany, Amani M. D.;
El‑Sersy, Nermeen A.;
Ghozlan, Hanan A.;
Sabry, Soraya A.

Publication type:

Article

Small molecule drug discovery for glioblastoma treatment based on bioinformatics and cheminformatics approaches.

Published in:

Frontiers in Pharmacology, 2024, p. 1, doi. 10.3389/fphar.2024.1389440

By:

Liya Feng;
Sha Zhu;
Jian Ma;
Jing Huang;
Xiaoyan Hou;
Qian Qiu;
Tingting Zhang;
Meixia Wan;
Juan Li

Publication type:

Article

Corrigendum: Navigating bioactivity space in anti-tubercular drug discovery through the deployment of advanced machine learning models and cheminformatics tools: a molecular modeling based retrospective study.

Published in:

Frontiers in Pharmacology, 2024, p. 1, doi. 10.3389/fphar.2023.1340724

By:

Bhowmik, Ratul;
Kant, Ravi;
Manaithiya, Ajay;
Saluja, Daman;
Vyas, Bharti;
Nath, Ranajit;
Qureshi, Kamal A.;
Parkkila, Seppo;
Aspatwar, Ashok

Publication type:

Article

Navigating bioactivity space in anti-tubercular drug discovery through the deployment of advanced machine learning models and cheminformatics tools: a molecular modeling based retrospective study.

Published in:

Frontiers in Pharmacology, 2024, p. 1, doi. 10.3389/fphar.2023.1265573

By:

Bhowmik, Ratul;
Kant, Ravi;
Manaithiya, Ajay;
Saluja, Daman;
Vyas, Bharti;
Nath, Ranajit;
Qureshi, Kamal A.;
Parkkila, Seppo;
Aspatwar, Ashok

Publication type:

Article

Navigating bioactivity space in anti-tubercular drug discovery through the deployment of advanced machine learning models and cheminformatics tools: a molecular modeling based retrospective study.

Published in:

Frontiers in Pharmacology, 2023, p. 1, doi. 10.3389/fphar.2023.1265573

By:

Bhowmik, Ratul;
Manaithiya, Ajay;
Vyas, Bharti;
Nath, Ranajit;
Qureshi, Kamal A.;
Parkkila, Seppo;
Aspatwar, Ashok

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

Nachruf: Dieter Ziessow (1940 – 2024).

Published in:

Nachrichten aus der Chemie, 2024, v. 72, n. 9, p. 80, doi. 10.1002/nadc.20244144953

By:

Blümich, Bernhard;
Fels, Gregor;
Gasteiger, Johann;
Kast, Stefan;
Sielaff, Marco;
Steinbeck, Christoph;
Wille, Eva E.

Publication type:

Article

The rise, fall and revival of combinatorial chemistry.

Published in:: Nachrichten aus der Chemie, 2022, v. 70, n. 9, p. 70, doi. 10.1002/nadc.20224127280
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

Synthesis and chemoinformatics analysis of N-aryl-β-alanine derivatives.

Published in:

Research on Chemical Intermediates, 2015, v. 41, n. 10, p. 7517, doi. 10.1007/s11164-014-1841-0

By:

Anusevicius, Kazimieras;
Mickevicius, Vytautas;
Stasevych, Maryna;
Zvarych, Victor;
Komarovska-Porokhnyavets, Olena;
Novikov, Volodymyr;
Tarasova, Olga;
Gloriozova, Tatyana;
Poroikov, Vladimir

Publication type:

Article

An invertible, invariant crystal representation for inverse design of solid-state materials using generative deep learning.

Published in:

Nature Communications, 2023, v. 14, n. 1, p. 1, doi. 10.1038/s41467-023-42870-7

By:

Xiao, Hang;
Li, Rong;
Shi, Xiaoyang;
Chen, Yan;
Zhu, Liangliang;
Chen, Xi;
Wang, Lei

Publication type:

Article

Connectivity Indices of Labeled Signed Graphs Using Domination Degree.

Published in:

Journal of Algebraic Statistics, 2022, v. 13, n. 3, p. 3280

By:

R., Madhwesha Moudgalya;
Permi, Kavita

Publication type:

Article

Linking the Resource Description Framework to cheminformatics and proteochemometrics.

Published in:

Journal of Biomedical Semantics, 2011, v. 2, n. Suppl 1, p. 1, doi. 10.1186/2041-1480-2-S1-S6

By:

Willighagen, Egon L.;
Alvarsson, Jonathan;
Andersson, Annsofie;
Eklund, Martin;
Lampa, Samuel;
Lapins, Maris;
Spjuth, Ola;
Wikberg, Jarl E. S.

Publication type:

Article

An Evolutionary Optimizer of libsvm Models.

Published in:

Challenges (20781547), 2014, v. 5, n. 2, p. 450, doi. 10.3390/challe5020450

By:

Horvath, Dragos;
Brown, J. B.;
Marcou, Gilles;
Varnek, Alexandre

Publication type:

Article

ChEMBL Beaker: A Lightweight Web Framework Providing Robust and Extensible Cheminformatics Services.

Published in:

Challenges (20781547), 2014, v. 5, n. 2, p. 444, doi. 10.3390/challe5020444

By:

Nowotka, Michał;
Davies, Mark;
Papadatos, George;
Overington, John P.

Publication type:

Article

MyChEMBL: A Virtual Platform for Distributing Cheminformatics Tools and Open Data.

Published in:

Challenges (20781547), 2014, v. 5, n. 2, p. 334, doi. 10.3390/challe5020334

By:

Davies, Mark;
Nowotka, Michał;
Papadatos, George;
Atkinson, Francis;
van Westen, Gerard J. P.;
Dedman, Nathan;
Ochoa, Rodrigo;
Overington, John P.

Publication type:

Article

Graphical Classification in Multi-Centrality-Index Diagrams for Complex Chemical Networks.

Published in:

Symmetry (20738994), 2017, v. 9, n. 12, p. 309, doi. 10.3390/sym9120309

By:

Yasutaka Mizui;
Tetsuya Kojima;
Shigeyuki Miyagi;
Osamu Sakai

Publication type:

Article

Bioassay-guided identification of potential Alzheimer's disease therapeutic agents from Kaempferol-Enriched fraction of Aframomum melegueta seeds using in vitro and chemoinformatics approaches.

Published in:

Arabian Journal of Chemistry, 2023, v. 16, n. 9, p. N.PAG, doi. 10.1016/j.arabjc.2023.105089

By:

Chukwuma, Ifeoma Felicia;
Ezeorba, Timothy Prince Chidike;
Nworah, Florence Nkechi;
Apeh, Victor Onukwube;
Khalid, Mohammad;
Sweilam, Sherouk Hussein

Publication type:

Article

Design, synthesis, characterization, computational study and in-vitro antioxidant and anti-inflammatory activities of few novel 6-aryl substituted pyrimidine azo dyes.

Published in:

Arabian Journal of Chemistry, 2020, v. 13, n. 12, p. 8638, doi. 10.1016/j.arabjc.2020.09.050

By:

Unnisa, Aziz;
Abouzied, Amr S.;
Anupama Baratam;
Chenchu Lakshmi, K.N.V.;
Hussain, Talib;
Kunduru, Rama Devi;
Banu, Humera;
Bushra Fatima, Syeda;
Hussian, Arshad;
Selvarajan, Kesavanarayanan Krishnan

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

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

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

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

ChemInformatics Model Explorer (CIME): exploratory analysis of chemical model explanations.

Published in:

Journal of Cheminformatics, 2022, v. 14, n. 1, p. 1, doi. 10.1186/s13321-022-00600-z

By:

Humer, Christina;
Heberle, Henry;
Montanari, Floriane;
Wolf, Thomas;
Huber, Florian;
Henderson, Ryan;
Heinrich, Julian;
Streit, Marc

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