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New Insights into the Binding Mechanism of Co-regulator BUD31 to AR AF2 Site: Structural Determination and Analysis of the Mutation Effect

期刊: CURRENT COMPUTER-AIDED DRUG DESIGN, 2020; 16 (1)

Introduction: Androgen Receptor (AR) plays a pivotal role in the development of male sex and contributes to prostate cancer growth. Different from oth......

Effects of Hydroxyl Group on the Interaction of Carboxylated Flavonoid Derivatives with S. Cerevisiae alpha-Glucosidase

期刊: CURRENT COMPUTER-AIDED DRUG DESIGN, 2020; 16 (1)

Introduction: Carboxyalkyl flavonoids derivatives are considered as effective inhibitors in reducing post-prandial hyperglycaemia. Methods: Combined w......

Inhibition of 2C Coxsackie B Virus Protein to Decrease Pathogenicity of Diabetes Mellitus Type 1

期刊: CURRENT COMPUTER-AIDED DRUG DESIGN, 2020; 16 (3)

Background: Insulin-dependent Diabetes Mellitus Type 1 (T1D) also referred to as autoimmune diabetes. T1D is a chronic disease which is characterized ......

3D-QSAR and Molecular Docking Studies on Design Anti-Prostate Cancer Curcumin Analogues

期刊: CURRENT COMPUTER-AIDED DRUG DESIGN, 2020; 16 (3)

Background: Prostate cancer is one of the most common tumors in the world and the fifth leading cause of male cancer death. Although the treatment of ......

Virtual Screening for Type II B Inhibitors of B-Raf(V600E) Kinase

期刊: CURRENT COMPUTER-AIDED DRUG DESIGN, 2020; 16 (3)

Background: B-Raf(V)(600E) kinase was identified as an important target in current cancer treatment, and the type II B inhibitors show good qualities ......

In Silico Docking of Vitamin E Isomers on Transport Proteins

期刊: CURRENT COMPUTER-AIDED DRUG DESIGN, 2020; 16 (4)

Background: Vitamin E is comprised of alpha, beta, gamma and delta-tocopherols (Ts) and alpha, beta, gamma and delta- tocotrienols (T3s). Vitamin E ha......

MolOpt: A Web Server for Drug Design using Bioisosteric Transformation

期刊: CURRENT COMPUTER-AIDED DRUG DESIGN, 2020; 16 (4)

Background: Bioisosteric replacement is widely used in drug design for lead optimization. However, the identification of a suitable bioisosteric group......

Quantitative Structure-Activity Relationship Study for HIV-1 LEDGF/p75 Inhibitors

期刊: CURRENT COMPUTER-AIDED DRUG DESIGN, 2020; 16 (5)

Background: HIV-1 Integrase (IN) is an important target for the development of the new anti-AIDS drugs. HIV-1 LEDGF/p75 inhibitors, which block the in......

Design and Biological Evaluation of 3-Aryl-4-alkylpyrazol-5-amines Based on the Target Fishing

期刊: CURRENT COMPUTER-AIDED DRUG DESIGN, 2020; 16 (5)

Background: Pyrazol-5-amine derivatives are an important class of heterocyclic compounds. However, there are less 4-alkyl substituted pyrazoles report......

Identification of Key Features of CNS Drugs Based on SVM and Greed y Algorithm

期刊: CURRENT COMPUTER-AIDED DRUG DESIGN, 2020; 16 (6)

Introduction: The research and development of drugs, related to the central nervous system (CNS) diseases is a long and arduous process with high cost......

The Application of Machine Learning Techniques in Clinical Drug Therapy

期刊: CURRENT COMPUTER-AIDED DRUG DESIGN, 2019; 15 (2)

Introduction: The development of a novel drug is an extremely complicated process that includes the target identification, design and manufacture, and......

JIF:1.2

A Novel Amino Acid Sequence-based Computational Approach to Predicting Cell-penetrating Peptides

期刊: CURRENT COMPUTER-AIDED DRUG DESIGN, 2019; 15 (3)

Introduction: Machine Learning is a useful tool for the prediction of cell-penetration compounds as drug candidates. Materials and Methods: In this st......

JIF:1.2

Virtual Screening Strategy Combined Bayesian Classification Model, Molecular Docking for Acetyl-CoA Carboxylases Inhibitors

期刊: CURRENT COMPUTER-AIDED DRUG DESIGN, 2019; 15 (3)

Introduction: Acetyl-CoA Carboxylases (ACC) have been an important target for the therapy of metabolic syndrome, such as obesity, hepatic steatosis, i......

JIF:1.2

Design, Synthesis, and Biological Evaluation of Vanillin Hydroxamic Acid Derivatives as Novel Peptide Deformylase Inhibitors

期刊: CURRENT COMPUTER-AIDED DRUG DESIGN, 2018; 14 (1)

Background: Infectious disease is increasingly hampering human health, which challenge the discovery of new antibacterial target. Peptide deformylase ......

JIF:1.2

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