Thông tin nhà nghiên cứu KH&CN

Therapeutic effects of Chrysanthemum zawadzkii and its active compound eupatilin in rheumatoid arthritis: in silico and in vitro validation

Leptomonines A and B, two novel rare benzyltetrahydroisoquinoline N-oxides from the aerial parts of Leptopyrum fumarioides as potential COX-2 inhibitors: in vitro and in silico studies

Synthesis, cytotoxicity, apoptosis-inducing activity and molecular docking studies of novel isatin–podophyllotoxin hybrids

Novel N‐Hydroxyheptanamides Incorporating 7‐Hydroxy‐2‐Oxo‐2H‐Chromene‐3‐Carboxamides as Histone Deacetylase Inhibitors and Cytotoxic Agents: Design, Synthesis, and Biological Evaluation

MDM2 up-regulates the energy metabolism in NSCLC in a p53-independent manner

Synthesis and Cytotoxic Activities of Novel Ether Conjugates of Dihydroartemisinin and Zerumbone: Evidenced by Integrating Network Pharmacology and In Vitro Assay

Machine learning analysis of a large set of homopolymers to predict glass transition temperatures

Essential oils from Conamomum rubidum: The phytochemical, microbiological, and molecular docking study

Sàng lọc các hợp chất thiên nhiên có nguồn gốc từ dược liệu Việt Nam có tác dụng ức chế Dipeptidyl Peptidase IV hướng phòng và điều trị đái tháo đường type II bằng phương pháp In Silico

STRUCTURE - SURFACE ADHESION RELATIONSHIPS OF E. COLI FIMH PROTEINS AND MANNOSIDES: A MOLECULAR ANALYSIS OF THE MAIN REGULATORS

Alkaloids from Piper longum L and Their Anti-inflammatory Properties

Design and evaluation of nanoscale materials with programmed responsivity towards epigenetic enzymes

In Vitro and In Silico Study of New Biscoumarin Glycosides from Paramignya trimera against Angiotensin-Converting Enzyme 2 (ACE-2) for Preventing SARS-CoV-2 Infection

Improved synthesis, molecular modeling and anti-inflammatory activity of new fluorinated dihydrofurano-naphthoquinone compounds

Synthesis, molecular docking analysis and in vitro evaluation of new heterocyclic hybrids of 4-aza-podophyllotoxin as potent cytotoxic agents

Stability Constant and Potentiometric Sensitivity of Heavy Metal–Organic Fluorescent Compound Complexes: QSPR Models for Prediction and Design of Novel Coumarin-like Ligands

Screening Bioactive Compounds from Vietnamese Medicinal Plants as Inhibitors of CCR5 and CXCR4 Co-receptors to Prevent and Treat HIV-1 Infection by Molecular Docking Methods

Essential oil of Syzygium boisianum (Gagnep.) Merr. & L.M.Perry: Chemical compositions, antimicrobial activity, and molecular docking

Development of Activity Rules and Chemical Fragment Design for In Silico Discovery of AChE and BACE1 Dual Inhibitors against Alzheimer’s Disease

Prediction of Cytotoxicity Against HepG2 by Quantitative Structure-Activity Relation (QSAR) Modelling.

Chemical Profile and Biological Activities of Fungal Strains Isolated from Piper nigrum Roots: Experimental and Computational Approaches

Novel (E)-3-(1-substituted-1H-indazol-5-yl)-N-hydroxypropenamides as histone deacetylase inhibitors: design, synthesis and structure–activity relationships

Comparison of the University Pharmacy Education Programs in Germany and Vietnam

Design, Synthesis and Evaluation of Novel (E)-N'-((1-(4-chlorobenzyl)-1H-indol-3- yl)methylene)-2-(4-oxoquinazolin-3(4H)-yl)acetohydrazides as Antitumor Agents

Synthesis and biological activity, and molecular modelling studies of potent cytotoxic podophyllotoxin-naphthoquinone compounds

Machine Learning Applications in Nanomedicine and Nanotoxicology: An Overview. In: Research Anthology on Machine Learning Techniques, Methods, and Applications (3 Volumes). DOI: 10.4018/978-1-6684-6291-1.

A Review of Computational Approaches Targeting SARS-CoV-2 Main Protease to the Discovery of New Potential Antiviral Compounds

Essential oils of Uvaria boniana – chemical composition, in vitro bioactivity, docking, and in silico ADMET profiling of selective major compounds

Ligand-based discovery of new potential acetylcholinesterase inhibitors for Alzheimer's disease treatment Ligand-based discovery of new potential acetylcholinesterase inhibitors for Alzheimer's disease treatment

Design, Synthesis and Evaluation of Novel (E)-N'-((1-(4-chlorobenzyl)-1H-indol-3-yl)methylene)-2-(4-oxoquinazolin-3(4H)-yl)acetohydrazides as Antitumor Agents

In silico screening of drug inhibitors of SARS-CoV-2 RNA-dependent RNA polymerase target

QSARINS Based Computational Identification of Sars-Cov-2 Main Protease Inhibitors

Design, synthesis, and evaluation of novel (E)‐N'‐(3‐allyl‐2‐hydroxy)benzylidene‐2‐(4‐oxoquinazolin‐3(4H)‐yl)acetohydrazides as antitumor agents

Evaluating Protein Tyrosine Phosphatase 1B Inhibitory Activity of Bioactive Compounds from Momordica charantia for Diabetes Treatment Type 2 by using Molecular Docking Method

Potentialities and applications of computational design methods in environmental and pharmacokinetic studies

Applicaciones y potencialidades de los métodos de diseno computacional en estudios ambientales y farmacéuticos

Sàng lọc ảo các hợp chất có hoạt tính ức chế enzym ACE2 nhằm điều trị bệnh COVID-19 bằng phương pháp docking phân tử

Novel 4-Oxoquinazoline-Based N -Hydroxypropenamides as Histone Deacetylase Inhibitors: Design, Synthesis, and Biological Evaluation

Computational identification of chemical compounds with potential anti-Chagas activity using a classification tree

Design, synthesis, and evaluation of novel N'-substituted-1-(4-chlorobenzyl)-1H-indol-3-carbohydrazides as antitumor agents

Design, Synthesis and Bioevaluation of Two Series of 3-[(1-Benzyl-1H-1,2,3-triazol-4-yl)methyl]quinazolin-4(3H)-ones and N-(1-Benzylpiperidin-4-yl)quinazolin-4-amines

Design, synthesis, and bioevaluation of novel oxoindolin-2-one derivatives incorporating 1-benzyl-1H-1,2,3-triazole

Design, Synthesis and Evaluation of Novel Indirubin-based N-Hydroxybenzamides, N-Hydroxypropenamides and N-Hydroxyheptanamides as Histone Deacetylase Inhibitors and Antitumor Agents

Synthesis and biological evaluation of novel quinazoline-triazole hybrid compounds with potential use in Alzheimer’s disease

Novel 3-((1-Benzyl-1H-1,2,3-triazol-4-yl)methyl)quinazolin- 4(3H)-ones and N-(1-benzylpiperidin-4-yl)quinazolin-4-amines and its use

Exploration of certain 1,3-oxazole- and 1,3-thiazole-based hydroxamic acids as histone deacetylase inhibitors and antitumor agents

Design, Synthesis and Bioevaluation of Two Series of 3‐((1‐Benzyl‐1H‐1,2,3‐triazol‐4‐yl)methyl)quinazolin‐4(3H)‐ones and N‐(1‐benzylpiperidin‐4‐yl)quinazolin‐4‐amines

Novel Conjugated Quinazolinone-Based Hydroxamic Acids: Design, Synthesis and Biological Evaluation

Emerging Role of Circulating Tumor Cells in Gastric Cancer

New Acetohydrazides Incorporating 2‐Oxoindoline and 4‐Oxoquinazoline: Synthesis and Evaluation of Cytotoxicity and Caspase Activation Activity

A desirability-based multi objective approach for the virtual screening discovery of broad-spectrum anti-gastric cancer agents. November 14-15, 2019, Royal Ambarrukmo Hotel, Yogyakarta, Indonesia

Computational identification of chemical compounds with potential activity against Leishmania amazonensis using nonlinear machine learning techniques

Machine Learning Applications in Nanomedicine and Nanotoxicology: An Overview

Novel 3,4-Dihydro-4-oxoquinazoline-based Acetohydrazides: Design, Synthesis and Evaluation of Antitumor Cytotoxicity and Caspase Activation Activity

Design, Synthesis and Biological Evaluation of Novel N-hydroxyheptanamides Incorporating 6-hydroxy-2-methylquinazolin-4(3H)-ones as Histone Deacetylase Inhibitors and Cytotoxic Agents

Higher-Order and Mixed Discrete Derivatives like a Novel Graph-Theoretical Invariant for Generating New Molecular Descriptors

Beyond Model Interpretability using LDA and Decision Trees for α‐Amylase and α‐Glucosidase Inhibitor Classification Studies

Quinazolin-4(3H)-one-based Hydroxamic Acids: Design, Synthesis and Evaluation of Histone Deacetylase Inhibitory Effects and Cytotoxicity

Radicular cyst in a primary molar following pulp therapy used gutta-percha: A case report and literature review

Sàng lọc in silico các hợp chất flavonoid tiềm năng có tác dụng ức chế UPD-Galactopyranose mutase (UGM)

(E)-N'-Arylidene-2-(4-oxoquinazolin-4(3H)-yl)acetohydrazides: Synthesis and Evaluation of Antitumor Cytotoxicity and Caspase Activation Activity

In silico assessment of ADME properties: Advances in Caco-2 Cell Monolayer Permeability Modeling

Computational identification of chemical compounds with potential activity against Leishmania amazonensis using nonlinear machine learning techniques

Design, Synthesis and Evaluation of Novel 3/4-((Substituted benzamidophenoxy)methyl)-N-hydroxybenzamides / propenamides as Histone Deacetylase Inhibitors and Antitumor Agents

Design, synthesis and evaluation of novel hybrids between 4-anilinoquinazolines and substituted triazoles as potent cytotoxic agents

Dược di truyền học: Các vấn đề liên quan trong điều trị tăng huyết áp

Sàng lọc in silico, thiết kế phân tử và tổng hợp các hợp chất hóa học có tác dụng ức chế enzym histon deacetylase (HDAC)

N′-[(E)-Arylidene]-2-(2,3-dihydro-3-oxo-4H-1,4-benzoxazin-4-yl)-acetohydrazides: Synthesis and Evaluation of Caspase Activation Activity and Cytotoxicity

Integrating theoretical and experimental permeability estimations for provisional biopharmaceutical classification: Application to the WHO essential medicines

Novel hydroxamic acids incorporating 1-((1H-1,2,3-Triazol-4-yl)methyl)-3-hydroxyimino-indolin-2-ones: synthesis, biological evaluation, and SAR analysis

Novel Hydroxamic Acids Incorporating 1-((1H-1,2,3-Triazol-4-yl)methyl)-3-substituted-2-oxoindolines: Synthesis, Biological Evaluation and SAR Analysis

Quinazoline-based Hydroxamic Acids: Design, Synthesis and Evaluation of Histone Deacetylase Inhibitory Effects and Cytotoxicity

Xây dựng mô hình liên quan định lượng cấu trúc - tác dụng (QSAR) trong thiết kế dẫn chấtacid hydroxamic mới hướng ức chế histondeacetylase 2 (HDAC2)

Computational modeling of human oral bioavailability: what will be next?

A desirability-based multi objective approach for the virtual screening discovery of broad-spectrum anti-gastric cancer agents

Ứng dụng phương pháp thiết kế và phân tích dữ liệu In silico (ISIDA) trong thiết kế dẫn chất acid hydroxamic mới ức chế HDAC2

Prediction of acute toxicity of phenol derivatives using multiple linear regression approach for Tetrahymena pyriformis contaminant identification in a median-size database

Integrating Structure and Ligand-based Approaches for Modelling the Histone Deacetylase Inhibition Activity of Hydroxamic Acid Derivatives

Learning from Multiple Classifier Systems: Perspectives for Improving Decision Making of QSAR Models in Medicinal Chemistry

Design, synthesis and evaluation of novel N-hydroxybenzamides/N-hydroxypropenamides incorporating quinazolin-4(3H)-ones as histone deacetylase inhibitors and antitumor agents

Atom based Linear Index Descriptors in QSAR-Machine Learning Classifiers for the Prediction of Ubiquitin-Proteasome Pathway Activity

Blood-Brain Barrier Passage Prediction Using Decision Tree

Machine learning-based models to predict modes of toxic action of phenols to Tetrahymena pyriformis

Classification QSAR models to predict human oral bioavailability from molecular structure: A relationship among P-Glycoprotein, CYP3A4 and bioavailability. 2nd Asia Conference on Pharmaceutical Sciences (ASIA PHARM II)

Sàng lọc hợp chất có tác dụng ức chế enzym tyrosinase bằng phương pháp in silico - in vitro

Xây dựng mô hình liên quan định lượng giữa cấu trúc và tác dụng ứng dụng trong sàng lọc tìm kiếm chất ức chế histon deacetylase

Exploration of Some Thiazolidine-2,4-dione and 2-Oxoindoline Derivatives Incorporating 3,4,5-Trimethoxybenzyl Moiety as Novel Anticancer Agents

QuBiLS-MAS, Open Source Multi-Platform Software for Atom- and Bond-based Topological (2D) and Chiral (2.5D) Algebraic Molecular Descriptors Computations

Exploration of ​Some Indole-Based Hydroxamic Acids as Histone Deacetylase Inhibitors and Antitumor Agents​

Dry selection and wet evaluation for the rational discovery of new anthelmintics

Xây dựng một số mô hình QSAR dự đoán tác dụng sinh học của các hợp chất tự nhiên

Solving the Multi-objective Optimization (MOOP) problem in drug discovery and development

Quantitative structure–activity relationship analysis and virtual screening studies for identifying HDAC2 inhibitors from known HDAC bioactive chemical libraries

A Simple Method to Predict Blood-Brain Barrier Permeability of Drug- Like Compounds Using Classification Trees

Novel N-Hydroxybenzamides Incorporating 2-Oxoindoline with Unexpected Potent Histone Deacetylase Inhibitory Effects and Antitumor Cytotoxicity

Nueva Base de Datos para la Clasificación Biofarmacéutica Provisional de Ingredientes Farrmacéuticos Activos: Aplicación al Cuadro Básico de Medicamentos Cubanos

Nueva Base de Datos para la Clasificación Biofarmacéutica Provisional de Ingredientes Farrmacéuticos Activos: Aplicación al Cuadro Básico de Medicamentos Cubanos

A Two QSAR Way for Antidiabetic Agents Targeting using α-Amylase and α-Glucosidase Inhibitors: Model Parameters Settings in Artificial Intelligence Techniques

QSAR study on Flavonoids as b-Secretase Inhibitors

Xây dựng mô hình QSAR dự đoán tác dụng chống oxy hóa của các hợp chất flavonoid

Thiết kế, tổng hợp các dẫn chất dị vòng của N-(3-methoxy-4-aminoalkyloxyphenyl) thiourea mới hướng tới thử tác dụng ức chế enzyme Glutaminyl cyclase trong điều trị bệnh Alzheimer

Prediction of acute toxicity of phenol derivatives using multiple linear regression approach for Tetrahymena pyriformis contaminant identification in a median-size database

Xây dựng mô hình toán học dự đoán sinh khả dụng của thuốc uống dựa trên cấu trúc phân tử và tương tác thuốc-CYP3A4/Pgp

Xây dựng mô hình toán học mới nhằm phát hiện hợp chất ức chế hệ thống ubiquitin-proteasome chỉ từ thông tin cấu trúc phân tử

Xây dựng mô hình toán học dự đoán tác dụng ức chế xanthin oxidase của các hợp chất flavonoid

Towards computational prediction of Biopharmaceutics Classification System: a QSPR approach

Exploring different strategies for imbalanced ADME data problem: case study on Caco-2 permeability modeling

Multi-Criteria Decision Making: the Best Choice for the Modeling of Chemicals against Hyper-pigmentation?

Novel 3-Substituted-2-Oxoindoline-Based N-hydroxypropenamides as Histone Deacetylase Inhibitors and Antitumor Agents

Xây dựng mô hình toán học nhằm phát hiện hợp chất ức chế tyrosinase mới chỉ từ cấu trúc phân tử

In-silico Biopharmaceutical Systems for Provisional Classification of Oral Drugs

In silico Biopharmaceutical System for Provisional Classification of Oral Drugs

New Computacional-Experimental Strategies for Biopharmaceutical Classification of Drugs and their implementation for designing generic drugs and advanced pharmaceutical products

Chapter XVIII: Métodos in silico para permeabilidad. In: Metodologías Biofarmacéuticas en el desarrollo de Medicamentos

Chapter IX: Métodos in silico para solubilidad. In: Metodologías Biofarmacéuticas en el desarrollo de Medicamentos

Dược di truyền học: Tính đa hình hệ enzyme Cytochrome P450 và các phản ứng có hại của thuốc

Computational chemistry approach for the early detection of drug-induced idiosyncratic liver toxicity

Una estrategia multi-objetivo para el tamizaje virtual de inhibidores no nucleosidos de la transcritasa reversa de VIH-1

QSAR Approach to Classify Permeability in Caco-2 Cells

Classification QSAR models to predict intestinal permeability in Caco-2 cells

In silico prediction of caco-2 cell permeability by a classification QSAR approach

In silico contribution to Biopharmaceutics Classification System (BCS):Caco.2 permeability prediction

Mining the skewed data: an application of over-sampling strategy in absorption prediction problema

Modelos basados en reglas y QSPR para la predicción de la permeabilidad en Caco-2

Nuevas aproximaciones in-silico para la clasificación de la permeabilidad intestinal de fármacos

The use of Rule-of-Thumb and QSPR models in ADME profiling: a case study on Caco-2 permeability

Prioritizing Hits with Appropriate Trade-Offs Between HIV-1 Reverse Transcriptase Inhibitory Efficacy and MT4 Blood Cells Toxicity Through Desirability-Based Multiobjective Optimization and Ranking

In Silico Prediction of Caco-2 Cell Permeability by a Classification QSAR Approach

QSPR in oral bioavailability: specificity or integrality?

Provisional Classification and in Silico Study of Biopharmaceutical System Based on Caco-2 Cell Permeability and Dose Number

The Use of Rule-Based and QSPR Approaches in ADME Profiling: A Case Study on Caco-2 Permeability

Nghiên cứu thành phần hóa học, tác dụng ức chế kép α-glucosidase, α-amylase và bảo vệ tim mạch hướng điều trị đái tháo đường của cây chua me đất hoa vàng (O. corniculata L.) ở Bắc Trung Bộ Việt Nam.

Thiết kế, tổng hợp, thử tác dụng kháng ung thư của các dẫn chất N-hydroxybenzamid mới

Thiết kế, tổng hợp, thử tác dụng kháng ung thư của các dẫn chất N-hydroxyacrylamid mới mang dị vòng hướng ức chế histone deacetylase

Thiết kế, tổng hợp, thử tác dụng kháng ung thư của các dẫn chất N-hydroxypropenamid, N-hydroxyheptanamid và acid benzhydroxamic mới mang dị vòng

Thiết kế, tổng hợp và đánh giá hoạt tính kháng ung thư của một số dãy dẫn chất N-arylidencarbamoylacetohydrazid dạng lai hóa hướng hoạt hóa caspase và/hoặc ức chế tubulin

Thiết kế, tổng hợp và đánh giá hoạt tính kháng ung thư của một số dãy dẫn chất acetohydrazid mới mang hệ dị vòng hướng hoạt hóa caspase

Thiết kế, tổng hợp, thử tác dụng kháng ung thư của một số dãy dẫn chất acylhydrazon mới hướng hoạt hóa caspase

Thiết kế, tổng hợp, thử tác dụng ức chế histone deacetylase và tác dụng kháng ung thư của các dẫn chất kiểu lai hóa quinazolin-acid hydroxamic

Phát triển sản phẩm thực phẩm chức năng và mỹ phẩm làm sáng da, chống nám từ nguyên liệu thiên nhiên Việt Nam

Xây dựng mô hình toán học mới nhằm phát hiện các hợp chất ức chế hệ thống ubiquitin-proteasome chỉ từ thông tin cấu trúc phân tử

Sàng lọc in silico, thiết kế phân tử và tổng hợp các hợp chất hóa học có tác dụng ức chế enzyme histone deacetylase (HDAC)

Dự đoán sinh khả dụng của thuốc dựa trên cấu trúc hóa học, tƣơng tác thuốc - glycoprotein P và tương tác thuốc - CYP3A4

Dự đoán độc thủy sản của các hợp chất hữu cơ từ các cấu trúc phân tử sử dụng hệ thống tổ hợp dựa trên các kỹ thuật thống kê và trí tuệ nhân tạo

Mạng lưới phát triển các phương pháp dược động học hợp lý nhằm nâng cao năng lực và ảnh hưởng xã hội của các ngành công nghiệp Dược địa phương (Mạng-Biofarma).

Xây dựng phòng thí nghiệm Hóa học Điện toán, với mục đích giáo dục và khoa học, phục vụ việc thiết kế thuốc hợp lý cho các bệnh có ảnh hưởng xã hội lớn