Documentos de Stephen Jones Barigye | REDI

Regresar

Mostrando 9 resultados de: 9

Filtros aplicados

Área temáticas: "Química analítica"

Subtipo de publicación

Publisher

Journal of Chemical Information and Modeling(2)

Chemical Papers(1)

Current Drug Metabolism(1)

Ecotoxicology and Environmental Safety(1)

Environmental Toxicology and Pharmacology(1)

Área temáticas

Farmacología y terapéutica(2)

Ciencias de la computación(1)

Fisiología humana(1)

Química física(1)

Área de conocimiento

Ingeniería química(2)

Relación cuantitativa estructura-actividad(2)

Biología molecular(1)

Ciencia de materiales(1)

Año de Publicación

Origen

Palabras Claves

Variability analysis(2)

aggregation operator(2)

artificial neural networks(2)

multiple linear regression(2)

Atom Types Independent Molecular Mechanics Method for Pbkp_redicting the Conformational Energy of Small Molecules

Abstract: We previously implemented a well-known qualitative chemical principle into an accurate quantitative

Palabras claves:

Labute P., Liu Z., Moitessier N., Shahamat M., Stephen Jones Barigye

Development of an in silico model of DPPH free radical scavenging capacity: Pbkp_rediction of antioxidant activity of coumarin type compounds

Abstract: A quantitative structure-activity relationship (QSAR) study of the 2,2-diphenyl-l-picrylhydrazyl (DP

Palabras claves:

antioxidant, artificial neural networks, coumarin, Dpph, Free radical scavenger, MLP, QSAR

Jorge E.G., Rayar A.M., Rodríguez M.E.J., Stephen Jones Barigye, Veítia M.S.I.

Exploring MIA-QSPR's for the modeling of biomagnification factors of aromatic organochlorine pollutants

Abstract: Biomagnification of organic pollutants in food webs has been usually associated to hydrophobicity an

Palabras claves:

Biomagnification, MIA-QSPR, MLR, Organochlorine pollutants, Validation

da Mota E.G., Duarte M.H., Freitas M.P., Ramalho T., Stephen Jones Barigye

Elucidating the aryl hydrocarbon receptor antagonism from a chemical-structural perspective

Abstract: The aryl hydrocarbon receptor (AhR) plays an important role in several biological processes such as

Palabras claves:

AhR antagonist, CALUX, linear discriminant analysis, POP, QSAR, toxicophore

Doan T.Q., Giner R.M., Gozalbes R., Jorge E.G., Muller M., Scippo M.L., Stephen Jones Barigye

Multi-objective Optimization of Benzamide Derivatives as Rho Kinase Inhibitors

Abstract: Despite recent advances in Computer Aided Drug Discovery and High Throughput Screening, the attritio

Palabras claves:

4D-QSAR, Benzamide, Boosting Trees, Protein-ligand Docking, ROCK2, Virtual Screening

Cardoso Gajo G., da Cunha E., Silva D.R., Stephen Jones Barigye

N-linear algebraic maps for chemical structure codification: A suitable generalization for atom-pair approaches?

Abstract: The present manuscript introduces, for the first time, a novel 3D-QSAR alignment free method (QuBiLS

Palabras claves:

3D Three-linear and four-linear indices, aggregation operator, Cramer's steroid, N-tuple simple stochastic and mutual probability matrices, N-tuple spatial-(Dis)similarity matrix, Principal Component Analysis, QSAR, QuBiLS-MIDAS N-tuples, Shannon entropy, ToMoCoMD-CARDD, Variability analysis

César R. García-Jacas, Olivero-Verbel J., Rivera-Borroto O.M., Stephen Jones Barigye, Valdés-Martiní J.R., Yovani Marrero-Ponce

Use of Extended-Hückel Descriptors for Rapid and Accurate Pbkp_redictions of Conjugated Torsional Energy Barriers

Abstract: Over the past few decades, virtual high-throughput screening (vHTS) and molecular dynamics simulatio

Palabras claves:

Champion C., Labute P., Liu Z., Moitessier N., Stephen Jones Barigye, Wei W.

QSRR pbkp_rediction of gas chromatography retention indices of essential oil components

Abstract: A comprehensive and largest (to the best of our knowledge) database of 791 essential oil components

Palabras claves:

artificial neural networks, Essential oil, Gas chromatography, multiple linear regression, Quantitative structure–retention relationships, Retention index

Jorge-Rodríguez M.E., Stephen Jones Barigye, Tran-Thi-Thu T., Yovani Marrero-Ponce

Pbkp_rediction of aquatic toxicity of benzene derivatives using molecular descriptor from atomic weighted vectors

Abstract: Several descriptors from atom weighted vectors are used in the pbkp_rediction of aquatic toxicity of

Palabras claves:

aggregation operator, Aquatic toxicity, Atom weighted vector, molecular descriptor, multiple linear regression, Variability analysis

Garit J., Green J.R., Oscar Martínez Santiago, Stephen Jones Barigye, Yoan Martínez López, Yovani Marrero-Ponce