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: 654
15 Team MembersFilters -> Year: 2026
61
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
62
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
63
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
64
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
CrossRef65
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
66
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
67
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
68
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
69
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
70
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
71
TITLE: Probing the local structures of Choline-Glycine Electrolytes: Insights from ab initio simulations
AUTHORS: Malaspina, Thaciana; V. Voroshylova, Iuliia ; Cordeiro, M. Natalia D. S. ; Fileti, Eudes Eterno;
PUBLISHED: 2023, SOURCE: JOURNAL OF MOLECULAR LIQUIDS, VOLUME: 390, PAGES: 122946
AUTHORS: Malaspina, Thaciana; V. Voroshylova, Iuliia ; Cordeiro, M. Natalia D. S. ; Fileti, Eudes Eterno;
PUBLISHED: 2023, SOURCE: JOURNAL OF MOLECULAR LIQUIDS, VOLUME: 390, PAGES: 122946
72
TITLE: Recent Advances in Computer Aided Drug Design
AUTHORS: Concu, Riccardo ; Gupta, Umesh; Goyal, Amit K.;
PUBLISHED: 2023, SOURCE: CURRENT TOPICS IN MEDICINAL CHEMISTRY, VOLUME: 23, ISSUE: 1, PAGES: 30-30
AUTHORS: Concu, Riccardo ; Gupta, Umesh; Goyal, Amit K.;
PUBLISHED: 2023, SOURCE: CURRENT TOPICS IN MEDICINAL CHEMISTRY, VOLUME: 23, ISSUE: 1, PAGES: 30-30
INDEXED IN: 
Scopus 
WOS
Scopus WOS73
TITLE: Revealing the binding dynamics between catanionic surfactants and lysozyme: A synergistic computational approach coupled with experimental validation Full Text
AUTHORS: Rial, Ramon; Gonzalez Durruthy, Michael ; Liu, Zhen; Reis, Rui L.; Ruso, Juan M.;
PUBLISHED: 2023, SOURCE: JOURNAL OF MOLECULAR LIQUIDS, VOLUME: 390, PAGES: 123121
AUTHORS: Rial, Ramon; Gonzalez Durruthy, Michael ; Liu, Zhen; Reis, Rui L.; Ruso, Juan M.;
PUBLISHED: 2023, SOURCE: JOURNAL OF MOLECULAR LIQUIDS, VOLUME: 390, PAGES: 123121
74
TITLE: SMILES-Based Bioactivity Descriptors to Model the Anti-dengue Virus Activity: A Case Study
AUTHORS: Mitra, S; Nandi, S; Halder, AK ; Cordeiro, MNDS ;
PUBLISHED: 2023, SOURCE: Challenges and Advances in Computational Chemistry and Physics, VOLUME: 33, PAGES: 117-136
AUTHORS: Mitra, S; Nandi, S; Halder, AK ; Cordeiro, MNDS ;
PUBLISHED: 2023, SOURCE: Challenges and Advances in Computational Chemistry and Physics, VOLUME: 33, PAGES: 117-136
INDEXED IN: Scopus CrossRef
Scopus CrossRef75
TITLE: Systematic Development of Vanadium Catalysts for Sustainable Epoxidation of Small Alkenes and Allylic Alcohols Full Text
AUTHORS: José Ferraz-Caetano ; Teixeira, Filipe; Cordeiro, Maria Natalia Dias Soeiro ;
PUBLISHED: 2023, SOURCE: INTERNATIONAL JOURNAL OF MOLECULAR SCIENCES, VOLUME: 24, ISSUE: 15, PAGES: 12299
AUTHORS: José Ferraz-Caetano ; Teixeira, Filipe; Cordeiro, Maria Natalia Dias Soeiro ;
PUBLISHED: 2023, SOURCE: INTERNATIONAL JOURNAL OF MOLECULAR SCIENCES, VOLUME: 24, ISSUE: 15, PAGES: 12299
76
TITLE: The Artificial Intelligence Explanatory Trade-Off on the Logic of Discovery in Chemistry
AUTHORS: José Ferraz-Caetano ;
PUBLISHED: 2023, SOURCE: PHILOSOPHIES, VOLUME: 8, ISSUE: 2, PAGES: 17
AUTHORS: José Ferraz-Caetano ;
PUBLISHED: 2023, SOURCE: PHILOSOPHIES, VOLUME: 8, ISSUE: 2, PAGES: 17
77
TITLE: A Molecular Mechanics Energy Partitioning Software for Biomolecular Systems Full Text
AUTHORS: Fernandes, Henrique S.; Cerqueira, Nuno M. F. S. A.; Sérgio F. Sousa ; Melo, Andre ;
PUBLISHED: 2022, SOURCE: MOLECULES, VOLUME: 27, ISSUE: 17, PAGES: 5524
AUTHORS: Fernandes, Henrique S.; Cerqueira, Nuno M. F. S. A.; Sérgio F. Sousa ; Melo, Andre ;
PUBLISHED: 2022, SOURCE: MOLECULES, VOLUME: 27, ISSUE: 17, PAGES: 5524
78
TITLE: Adsorption of Peptides onto Carbon Nanotubes Grafted with Poly(ethylene Oxide) Chains: A Molecular Dynamics Simulation Study
AUTHORS: Benkova, Zuzana; Cakanek, Peter; Cordeiro, Maria Natalia D. S. ;
PUBLISHED: 2022, SOURCE: NANOMATERIALS, VOLUME: 12, ISSUE: 21, PAGES: 3795
AUTHORS: Benkova, Zuzana; Cakanek, Peter; Cordeiro, Maria Natalia D. S. ;
PUBLISHED: 2022, SOURCE: NANOMATERIALS, VOLUME: 12, ISSUE: 21, PAGES: 3795
79
TITLE: Ammonium-, phosphonium- and sulfonium-based 2-cyanopyrrolidine ionic liquids for carbon dioxide fixation Full Text
AUTHORS: Chaban, Vitaly V.; Andreeva, Nadezhda A.; Voroshylova, Iuliia V. ;
PUBLISHED: 2022, SOURCE: PHYSICAL CHEMISTRY CHEMICAL PHYSICS, VOLUME: 24, ISSUE: 16, PAGES: 9659-9672
AUTHORS: Chaban, Vitaly V.; Andreeva, Nadezhda A.; Voroshylova, Iuliia V. ;
PUBLISHED: 2022, SOURCE: PHYSICAL CHEMISTRY CHEMICAL PHYSICS, VOLUME: 24, ISSUE: 16, PAGES: 9659-9672
80
TITLE: An integrated protocol to study hydrogen abstraction reactions by atomic hydrogen in flexible molecules: application to butanol isomers Full Text
AUTHORS: Ferro Costas, D; Cordeiro, MNDS ; Fernandez Ramos, A;
PUBLISHED: 2022, SOURCE: PHYSICAL CHEMISTRY CHEMICAL PHYSICS, VOLUME: 24, ISSUE: 5, PAGES: 3043-3058
AUTHORS: Ferro Costas, D; Cordeiro, MNDS ; Fernandez Ramos, A;
PUBLISHED: 2022, SOURCE: PHYSICAL CHEMISTRY CHEMICAL PHYSICS, VOLUME: 24, ISSUE: 5, PAGES: 3043-3058
