Quimat - Cheminformatics and Materials (Quimat)
AuthID: I-000-BCW
Publications Actions
Publications at Authenticus Institutional Profile
An Authenticus institution (group) is an organization which consists of a set of researchers (institutional/group team). The set of researchers depends on the organizational structure of the institution per year and can be set at the institution profile, under ‘Researchers’ interface. Based on the institutional team we produce listings of publications, statistics and institutional reports.
Publications displayed at an Authenticus institutional profile depend on two parameters:
- Researchers team associated with the institution per year.
- Publications source type.
We define 3 types of publication sources:
- Validated by team members - includes all publications validated by team members. Requires the definition of the institutional team.
- All published by team members - includes all publications validated by the institution team members plus all not-validated (only identified) publications. Requires the definition of the institutional team.
- Affiliation Based - includes publications that have the institution/group in the publication affiliation. Does not require institutional team, but at the same time does not guarantee that all publications will be listed.
External
Internal
No data about last update.
Rules:
This actions updates publications citations of every team member.
Only validated by team members publications are included.
Only the current year team is included in this action.>
The action is executed in the background, thus the results are NOT immediate.
This actions can be executed only once a month!
Only validated by team members publications are included.
Only the current year team is included in this action.>
The action is executed in the background, thus the results are NOT immediate.
This actions can be executed only once a month!
No data about last update.
Rules:
This actions updates all pre print publications of the group/institution.
Only validated by current year team members publications are included.
The action is executed in the background, thus the results are NOT immediate.
This actions can be executed only once a day!
Only validated by current year team members publications are included.
The action is executed in the background, thus the results are NOT immediate.
This actions can be executed only once a day!
Publications Count: 647
15 Team MembersFilters -> Year: 2025
41
TITLE: Unveiling structural determinants for FXR antagonism in 1,3,4-trisubstituted-Pyrazol amide derivatives: A multi-scale in silico modelling approach
AUTHORS: Soumya Mitra; Amit Kumar Halder ; Arup Koley; Nilanjan Ghosh; Parthasarathi Panda; Subhash Mandal; Maria Natalia Cordeiro;
PUBLISHED: 2024, SOURCE: Computers in Biology and Medicine, VOLUME: 180, PAGES: 108991
AUTHORS: Soumya Mitra; Amit Kumar Halder ; Arup Koley; Nilanjan Ghosh; Parthasarathi Panda; Subhash Mandal; Maria Natalia Cordeiro;
PUBLISHED: 2024, SOURCE: Computers in Biology and Medicine, VOLUME: 180, PAGES: 108991
42
TITLE: A Game with a Purpose: Designing Structural Modifications in Polymyxin B to Face Multi-Drug Resistant Bacteria
AUTHORS: Inês Machado; João Inácio; Paula Jorge; Filipe Teixeira ;
PUBLISHED: 2023, SOURCE: Molecules4Life
AUTHORS: Inês Machado; João Inácio; Paula Jorge; Filipe Teixeira ;
PUBLISHED: 2023, SOURCE: Molecules4Life
INDEXED IN: 
CrossRef
CrossRef43
TITLE: A Nano-QSTR model to predict nano-cytotoxicity: an approach using human lung cells data Full Text
AUTHORS: Meneses, Joao; Gonzalez Durruthy, Michael ; Fernandez de Gortari, Eli; Toropova, Alla P.; Toropov, Andrey A.; Alfaro Moreno, Ernesto;
PUBLISHED: 2023, SOURCE: PARTICLE AND FIBRE TOXICOLOGY, VOLUME: 20, ISSUE: 1
AUTHORS: Meneses, Joao; Gonzalez Durruthy, Michael ; Fernandez de Gortari, Eli; Toropova, Alla P.; Toropov, Andrey A.; Alfaro Moreno, Ernesto;
PUBLISHED: 2023, SOURCE: PARTICLE AND FIBRE TOXICOLOGY, VOLUME: 20, ISSUE: 1
INDEXED IN: 
Scopus 
WOS
Scopus WOS44
TITLE: As raízes da regulação alimentar em Portugal: leis e práticas baseadas em ciência, 1875-1905 - The Roots of Food Regulation in Portugal: Science-Based Laws and Practices, 1875-1905
AUTHORS: José Ferraz-Caetano ;
PUBLISHED: 2023, SOURCE: Ler História, ISSUE: 82, PAGES: 171-194
AUTHORS: José Ferraz-Caetano ;
PUBLISHED: 2023, SOURCE: Ler História, ISSUE: 82, PAGES: 171-194
45
TITLE: Biomolecular Fishing: Design, Green Synthesis, and Performance of L-Leucine-Molecularly Imprinted Polymers
AUTHORS: Furtado, Ana I.; Viveiros, Raquel; Bonifacio, Vasco D. B. ; Melo, Andre ; Casimiro, Teresa;
PUBLISHED: 2023, SOURCE: ACS OMEGA, VOLUME: 8, ISSUE: 10, PAGES: 9179-9186
AUTHORS: Furtado, Ana I.; Viveiros, Raquel; Bonifacio, Vasco D. B. ; Melo, Andre ; Casimiro, Teresa;
PUBLISHED: 2023, SOURCE: ACS OMEGA, VOLUME: 8, ISSUE: 10, PAGES: 9179-9186
46
TITLE: Computational Modeling on Binding Interactions of Cyclodextrins with the Human Multidrug Resistance P-glycoprotein Toward Efficient Drug-delivery System Applications
AUTHORS: Michael González-Durruthy; Riccardo Concu ; Maria Natália Dias Soeiro Cordeiro ; Laura F Osmari Vendrame; Mirkos Ortiz Martins; Ivana Zanella; Juan Manuel Ruso;
PUBLISHED: 2023, SOURCE: CURRENT TOPICS IN MEDICINAL CHEMISTRY, VOLUME: 23, ISSUE: 1, PAGES: 62-75
AUTHORS: Michael González-Durruthy; Riccardo Concu ; Maria Natália Dias Soeiro Cordeiro ; Laura F Osmari Vendrame; Mirkos Ortiz Martins; Ivana Zanella; Juan Manuel Ruso;
PUBLISHED: 2023, SOURCE: CURRENT TOPICS IN MEDICINAL CHEMISTRY, VOLUME: 23, ISSUE: 1, PAGES: 62-75
47
TITLE: Current in silico methods for multi-target drug discovery in early anticancer research: the rise of the perturbation-theory machine learning approach
AUTHORS: Kleandrova, Valeria V.; Cordeiro, Maria Natalia D. S. ; Speck Planche, Alejandro;
PUBLISHED: 2023, SOURCE: FUTURE MEDICINAL CHEMISTRY, VOLUME: 15, ISSUE: 18, PAGES: 1647-1650
AUTHORS: Kleandrova, Valeria V.; Cordeiro, Maria Natalia D. S. ; Speck Planche, Alejandro;
PUBLISHED: 2023, SOURCE: FUTURE MEDICINAL CHEMISTRY, VOLUME: 15, ISSUE: 18, PAGES: 1647-1650
48
TITLE: Designing multi-target drugs for the treatment of major depressive disorder
AUTHORS: Halder, Amit Kumar ; Mitra, Soumya; Cordeiro, Maria Natalia D. S. ;
PUBLISHED: 2023, SOURCE: EXPERT OPINION ON DRUG DISCOVERY, VOLUME: 18, ISSUE: 6, PAGES: 643-658
AUTHORS: Halder, Amit Kumar ; Mitra, Soumya; Cordeiro, Maria Natalia D. S. ;
PUBLISHED: 2023, SOURCE: EXPERT OPINION ON DRUG DISCOVERY, VOLUME: 18, ISSUE: 6, PAGES: 643-658
49
TITLE: Electrical double layer in ionic liquids and deep eutectic solvents
AUTHORS: Iuliia V Voroshylova ; Elisabete S C Ferreira ; Natália N D S Cordeiro ;
PUBLISHED: 2023, SOURCE: Encyclopedia of Solid-Liquid Interfaces, VOLUME: 1-3
AUTHORS: Iuliia V Voroshylova ; Elisabete S C Ferreira ; Natália N D S Cordeiro ;
PUBLISHED: 2023, SOURCE: Encyclopedia of Solid-Liquid Interfaces, VOLUME: 1-3
50
TITLE: Electron density analysis on the alpha acidity of nitriles Full Text
AUTHORS: José Luis López; Filipe Teixeira ; Ana Graña; Ricardo Mosquera;
PUBLISHED: 2023, SOURCE: Theoretical Chemistry Accounts, VOLUME: 142, ISSUE: 9
AUTHORS: José Luis López; Filipe Teixeira ; Ana Graña; Ricardo Mosquera;
PUBLISHED: 2023, SOURCE: Theoretical Chemistry Accounts, VOLUME: 142, ISSUE: 9
51
TITLE: Explainable Supervised Machine Learning Model To Predict Solvation Gibbs Energy Full Text
AUTHORS: José Ferraz-Caetano ; Teixeira, Filipe; Cordeiro, M. Natalia D. S. ;
PUBLISHED: 2023, SOURCE: JOURNAL OF CHEMICAL INFORMATION AND MODELING
AUTHORS: José Ferraz-Caetano ; Teixeira, Filipe; Cordeiro, M. Natalia D. S. ;
PUBLISHED: 2023, SOURCE: JOURNAL OF CHEMICAL INFORMATION AND MODELING
52
TITLE: In Silico Modeling and Structural Analysis of Soluble Epoxide Hydrolase Inhibitors for Enhanced Therapeutic Design
AUTHORS: Sar, Shuvam; Mitra, Soumya; Panda, Parthasarathi; Mandal, Subhash C.; Ghosh, Nilanjan; Halder, Amit Kumar ; Cordeiro, Maria Natalia D. S. ;
PUBLISHED: 2023, SOURCE: MOLECULES, VOLUME: 28, ISSUE: 17, PAGES: 6379
AUTHORS: Sar, Shuvam; Mitra, Soumya; Panda, Parthasarathi; Mandal, Subhash C.; Ghosh, Nilanjan; Halder, Amit Kumar ; Cordeiro, Maria Natalia D. S. ;
PUBLISHED: 2023, SOURCE: MOLECULES, VOLUME: 28, ISSUE: 17, PAGES: 6379
53
TITLE: Long-range communication between transmembrane- and nucleotide-binding domains does not depend on drug binding to mutant P-glycoprotein
AUTHORS: Bonito, Catia A.; Ferreira, Ricardo J.; Ferreira, Maria Jose U.; Gillet, Jean Pierre; Cordeiro, M. Natalia D. S. ; dos Santos, Daniel J. V. A.;
PUBLISHED: 2023, SOURCE: JOURNAL OF BIOMOLECULAR STRUCTURE & DYNAMICS, VOLUME: 41, ISSUE: 23, PAGES: 14428-14437
AUTHORS: Bonito, Catia A.; Ferreira, Ricardo J.; Ferreira, Maria Jose U.; Gillet, Jean Pierre; Cordeiro, M. Natalia D. S. ; dos Santos, Daniel J. V. A.;
PUBLISHED: 2023, SOURCE: JOURNAL OF BIOMOLECULAR STRUCTURE & DYNAMICS, VOLUME: 41, ISSUE: 23, PAGES: 14428-14437
54
TITLE: Machine Learning Modeling and Insights into the Structural Foundations of Polymyxin-like Antimicrobials
AUTHORS: Inês Machado; João Inácio; Paula Jorge; Filipe Teixeira ;
PUBLISHED: 2023
AUTHORS: Inês Machado; João Inácio; Paula Jorge; Filipe Teixeira ;
PUBLISHED: 2023
INDEXED IN: CrossRef
CrossRef55
TITLE: Molecular simulations of interfacial systems: challenges, applications and future perspectives Full Text
AUTHORS: Lbadaoui Darvas, M; Garberoglio, G; Karadima, KS; Cordeiro, MNDS ; Nenes, A; Takahama, S;
PUBLISHED: 2023, SOURCE: MOLECULAR SIMULATION, VOLUME: 49, ISSUE: 12, PAGES: 1229-1266
AUTHORS: Lbadaoui Darvas, M; Garberoglio, G; Karadima, KS; Cordeiro, MNDS ; Nenes, A; Takahama, S;
PUBLISHED: 2023, SOURCE: MOLECULAR SIMULATION, VOLUME: 49, ISSUE: 12, PAGES: 1229-1266
56
TITLE: MOZART, a QSAR Multi-Target Web-Based Tool to Predict Multiple Drug-Enzyme Interactions Full Text
AUTHORS: Concu, Riccardo ; Cordeiro, Maria Natalia Dias Soeiro ; Perez Perez, Martin; Fdez Riverola, Florentino;
PUBLISHED: 2023, SOURCE: MOLECULES, VOLUME: 28, ISSUE: 3, PAGES: 1182
AUTHORS: Concu, Riccardo ; Cordeiro, Maria Natalia Dias Soeiro ; Perez Perez, Martin; Fdez Riverola, Florentino;
PUBLISHED: 2023, SOURCE: MOLECULES, VOLUME: 28, ISSUE: 3, PAGES: 1182
57
TITLE: Multi-model in silico characterization of 3-benzamidobenzoic acid derivatives as partial agonists of Farnesoid X receptor in the management of NAFLD
AUTHORS: Mitra, Soumya; Halder, Amit Kumar ; Ghosh, Nilanjan; Mandal, Subhash C.; Cordeiro, M. Natalia D. S. ;
PUBLISHED: 2023, SOURCE: COMPUTERS IN BIOLOGY AND MEDICINE, VOLUME: 157, PAGES: 106789
AUTHORS: Mitra, Soumya; Halder, Amit Kumar ; Ghosh, Nilanjan; Mandal, Subhash C.; Cordeiro, M. Natalia D. S. ;
PUBLISHED: 2023, SOURCE: COMPUTERS IN BIOLOGY AND MEDICINE, VOLUME: 157, PAGES: 106789
58
TITLE: Optimizing drug discovery using multitasking models for quantitative structure-biological effect relationships: an update of the literature
AUTHORS: Kleandrova, Valeria V.; Cordeiro, M. Natalia D. S. ; Speck Planche, Alejandro;
PUBLISHED: 2023, SOURCE: EXPERT OPINION ON DRUG DISCOVERY, VOLUME: 18, ISSUE: 11, PAGES: 1231-1243
AUTHORS: Kleandrova, Valeria V.; Cordeiro, M. Natalia D. S. ; Speck Planche, Alejandro;
PUBLISHED: 2023, SOURCE: EXPERT OPINION ON DRUG DISCOVERY, VOLUME: 18, ISSUE: 11, PAGES: 1231-1243
59
TITLE: Predicting the ecotoxicity of endocrine disruptive chemicals: Multitasking in silico approaches towards global models Full Text
AUTHORS: Halder, Amit Kumar ; Moura, Ana S. ; Cordeiro, M. Natalia D. S. ;
PUBLISHED: 2023, SOURCE: SCIENCE OF THE TOTAL ENVIRONMENT, VOLUME: 889, PAGES: 164337
AUTHORS: Halder, Amit Kumar ; Moura, Ana S. ; Cordeiro, M. Natalia D. S. ;
PUBLISHED: 2023, SOURCE: SCIENCE OF THE TOTAL ENVIRONMENT, VOLUME: 889, PAGES: 164337
60
TITLE: Probing the Allosteric Modulation of P-Glycoprotein: A Medicinal Chemistry Approach Toward the Identification of Noncompetitive P-Gp Inhibitors
AUTHORS: Bonito, Catia A.; Ferreira, Ricardo J.; Ferreira, Maria Jose. U.; Duraes, Fernando; Sousa, Emilia ; Gillet, Jean Pierre; Cordeiro, M. Natalia D. S. ; dos Santos, Daniel J. V. A.;
PUBLISHED: 2023, SOURCE: ACS OMEGA, VOLUME: 8, ISSUE: 12, PAGES: 11281-11287
AUTHORS: Bonito, Catia A.; Ferreira, Ricardo J.; Ferreira, Maria Jose. U.; Duraes, Fernando; Sousa, Emilia ; Gillet, Jean Pierre; Cordeiro, M. Natalia D. S. ; dos Santos, Daniel J. V. A.;
PUBLISHED: 2023, SOURCE: ACS OMEGA, VOLUME: 8, ISSUE: 12, PAGES: 11281-11287
