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J

João Aires-de-Sousa

NOVA School of Science and Technology

H指数:32

被引数:3,456

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Synthesis and Biological Activity of Novel Aromatic Aminopropyl Lactams in Two Cancer Cell Models

新型芳香族氨丙基内酰胺的合成及其在两种癌细胞模型中的生物活性

IF3.4

2026-09-080

PRE

Chiral atom-centered scalar triple products for predicting enantiomer elution order in HPLC

手性原子中心标量三重积用于预测HPLC中手性对映异构体的洗脱顺序

Journal of Computer-Aided Molecular Design

IF3.1

2026-08-140

PRE

Evaluation of chirality descriptors derived from SMILES heteroencoders

基于SMILES异编码器的手性描述符评估

Journal of Cheminformatics

IF5.7

2025-09-010

OAAI

Exploring Molecular Heteroencoders with Latent Space Arithmetic: Atomic Descriptors and Molecular Operators

IF4.6

2024-08-220

OAAI

Machine learning prediction of UV-Vis spectra features of organic compounds related to photoreactive potential

SCIENTIFIC REPORTS

IF3.9

2021-12-0922

OAAI

SelinfDB: A Database of Selectivity at Infinite Dilution for Liquid- Liquid Extraction

INDUSTRIAL & ENGINEERING CHEMISTRY RESEARCH

IF3.9

2021-05-264

OAAI

Alkylated monoterpene indole alkaloid derivatives as potent P-glycoprotein inhibitors in resistant cancer cells

EUROPEAN JOURNAL OF MEDICINAL CHEMISTRY

IF5.9

2021-01-0120

OAAI

Machine Learning Classification of One-Chiral-Center Organic Molecules According to Optical Rotation

JOURNAL OF CHEMICAL INFORMATION AND MODELING

IF5.3

2020-12-224

PRE

Machine learning to predict the specific optical rotations of chiral fluorinated molecules

SPECTROCHIMICA ACTA PART A-MOLECULAR AND BIOMOLECULAR SPECTROSCOPY

IF4.6

2019-12-017

PREAI

Synthesis of Pyridazine Derivatives by Suzuki-Miyaura Cross-Coupling Reaction and Evaluation of Their Optical and Electronic Properties through Experimental and Theoretical Studies

IF4.6

2018-11-188

OAAI

Machine learning for the prediction of molecular dipole moments obtained by density functional theory

通过密度泛函理论获得的用于预测分子偶极矩的机器学习

JOURNAL OF CHEMINFORMATICS

IF5.7

2018-08-2238

OAAI

Computational Methodologies in the Exploration of Marine Natural Product Leads

IF5.4

2018-07-1369

OAAI

Exploration of automatic learning to establish relationships between the molecular structure of chiral ionic liquids and the specific optical rotation

JOURNAL OF MOLECULAR LIQUIDS

IF5.2

2018-03-017

PREAI

Theoretical and experimental studies of aryl-bithiophene based push-pull π-conjugated heterocyclic systems bearing cyanoacetic or rhodanine-3-acetic acid acceptors for SHG nonlinear optical applications

DYES AND PIGMENTS

IF4.2

2018-02-0119

OAAI

Machine Learning Methods to Predict Density Functional Theory B3LYP Energies of HOMO and LUMO Orbitals

JOURNAL OF CHEMICAL INFORMATION AND MODELING

IF5.3

2016-12-29158

PREAI

Expert System for Predicting Reaction Conditions: The Michael Reaction Case

JOURNAL OF CHEMICAL INFORMATION AND MODELING

IF5.3

2015-02-0368

PREAI

Design, synthesis and biological evaluation of novel isoniazid derivatives with potent antitubercular activity

EUROPEAN JOURNAL OF MEDICINAL CHEMISTRY

IF5.9

2014-06-01107

PREAI

A QSPR approach for the fast estimation of DFT/NBO partial atomic charges

CHEMOMETRICS AND INTELLIGENT LABORATORY SYSTEMS

IF3.8

2014-05-0125

PREAI

A big data approach to the ultra-fast prediction of DFT-calculated bond energies

JOURNAL OF CHEMINFORMATICS

IF5.7

2013-07-1258

OAAI

Models for Identification of Erroneous Atom-to-Atom Mapping of Reactions Performed by Automated Algorithms

JOURNAL OF CHEMICAL INFORMATION AND MODELING

IF5.3

2012-12-0522

PRE