Aims & ScopeCurrent Computer-Aided Drug Design aims to publish all the latest developments in drug design based on computational techniques. The field of computer-aided drug design has had extensive impact in the area of drug design.Current Computer-Aided Drug Design is an essential journal for all medicinal chemists who wish to be kept informed and up-to-date with all the latest and important developments in computer-aided methodologies and their applications in drug discovery. Each issue contains a series of timely, in-depth reviews, original research articles and letter articles written by leaders in the field, covering a range of computational techniques for drug design, screening, ADME studies, theoretical chemistry; computational chemistry; computer and molecular graphics; molecular modeling; protein engineering; drug design; expert systems; general structure-property relationships; molecular dynamics; chemical database development and usage etc., providing excellent rationales for drug development.
目的和范围当前计算机辅助药物设计旨在发布所有基于计算技术的药物设计的最新进展。计算机辅助药物设计在药物设计领域有着广泛的影响。《现代计算机辅助药物设计》是所有希望了解计算机辅助方法学及其在药物发现中应用的最新和重要发展的药物化学家的重要杂志。每期包含一系列及时、深入的综述、原创研究文章和领域领导人撰写的信函文章，涵盖了一系列用于药物设计、筛选、ADME研究、理论化学的计算技术;计算化学;计算机和分子图形学;分子模拟;蛋白质工程;药物设计;专家系统;一般结构-性质关系;分子动力学;化学数据库的开发和使用等，为药物开发提供了极好的依据。
In Silico Computations Of Selective Phytochemicals As Potential Inhibitors Against Major Biological Targets Of Diabetes Mellitus.
来源期刊：Current computer-aided drug designDOI：10.2174/1573409915666190130164923
In silico Molecular Modelling of Selected Natural Ligands and their Binding Features with Estrogen Receptor Alpha.
来源期刊：Current computer-aided drug designDOI：10.2174/1573409914666181008165356
Synthesis, SAR, In-Silico appraisal and Anti-Microbial Study of substituted 2-aminobenzothiazoles derivatives.
来源期刊：Current computer-aided drug designDOI：10.2174/1573409915666191210125647
The Monte Carlo Method as a tool to build up predictive QSPR/QSAR.
来源期刊：Current computer-aided drug designDOI：10.2174/1573409915666190328123112
MolOpt: A web server for drug design using bioisosteric transformation.
来源期刊：Current computer-aided drug designDOI：10.2174/1573409915666190704093400
Synthesis, SAR, Molecular Docking and Anti-Microbial Study of substituted N-bromoamido-2-aminobenzothiazoles.
来源期刊：Current computer-aided drug designDOI：10.2174/1573409915666190902143648
An Integrated-OFFT Model for the Prediction of Protein Secondary Structure Class.
来源期刊：Current computer-aided drug designDOI：10.2174/1573409914666180828105228
The Application of Machine Learning Techniques in Clinical Drug Therapy.
来源期刊：Current computer-aided drug designDOI：10.2174/1573409914666180525124608
Quality by Design Approach for Development and Characterisation of \u2028Solid Lipid Nanoparticles of Quetiapine Fumarate
来源期刊：Current Computer-Aided Drug DesignDOI：10.2174/1573409915666190722122827
Synthesis and Anti-mycobacterium Study of halo-substituted 2-aryloxyacetohydrazones.
来源期刊：Current computer-aided drug designDOI：10.2174/1573409915666191018120611
Synthesis, Antibacterial Activity and Molecular Docking of Phospholidinones in Stigmastane Series.
来源期刊：Current computer-aided drug designDOI：10.2174/1573409914666181029122448
Synthesis, In-Silico and biological studies of thiazolyl-2h-chromen-2-one derivatives as potent antitubercular agents.
来源期刊：Current computer-aided drug designDOI：10.2174/1386207322666190722162100
De-novo Drug Design, Molecular Docking and In-Silico Molecular Prediction of AChEI Analogues through CADD Approaches as Anti-Alzheimer’s Agents
来源期刊：Current Computer-Aided Drug DesignDOI：10.2174/1573409915666190301124210
Targeting Peptidyl-prolyl cis-trans isomerase NIMA-interacting 1: A Structure-based Virtual Screening Approach to Find Novel Inhibitors.
来源期刊：Current computer-aided drug designDOI：10.2174/1573409915666191025114009
Computational Drug Designing and Prediction Of Important Parameters Using in silico Methods- A Review.
来源期刊：Current computer-aided drug designDOI：10.2174/1573399815666190326120006
Extraction and identification of two flavonoids in Phlomoides hyoscyamoides as endemic plant of Iran: The role of quercetin in the activation of the glutathione peroxidase, the improvement of the hydroxyproline and protein oxidation in bile duct-ligated rats.
来源期刊：Current computer-aided drug designDOI：10.2174/1573409915666190903163335
Lead Molecule Prediction and Characterization for Designing MERS-CoV 3C-like Protease Inhibitors: An In silico Approach.
来源期刊：Current computer-aided drug designDOI：10.2174/1573409914666180629151906
Interactions of Flavone and Steroid from A. subintegra as Potential Inhibitors for Porcine Pancreatic Lipase.
来源期刊：Current computer-aided drug designDOI：10.2174/1573409915666191015112320
Identification of novel human Serum Albumin (SA) inhibitors from Scoparia Dulsis for Urolithiasis.
来源期刊：Current computer-aided drug designDOI：10.2174/1573409915666190808125518
Virtual Screening Strategy Combined Bayesian Classification Model, Molecular Docking for Acetyl-CoA Carboxylases Inhibitors.
来源期刊：Current computer-aided drug designDOI：10.2174/1573409914666181109110030
Computational studies of bis-2-oxoindoline succinohydrazides and their in vitro cytotoxicity.
来源期刊：Current computer-aided drug designDOI：10.2174/1573409915666190117122139
Molecular Docking based analysis to elucidate the DNA Topoisomerase IIβ as the potential target for the Ganoderic acid, A natural therapeutic agent in cancer therapy.
来源期刊：Current computer-aided drug designDOI：10.2174/1573409915666190820144759
An insilico workflow that yields experimentally comparable inhibitors for human DiHydroOrotate DeHydrogenase.
来源期刊：Current computer-aided drug designDOI：10.2174/1573409915666190528114703
Computational Outlook of Marine Compounds as Anti-Cancer Representatives Targeting BCL-2 and Survivin.
来源期刊：Current computer-aided drug designDOI：10.2174/1573409915666190130173138
Synthesis, antitumor activity, molecular docking and DFT study of Novel pyrimidiopyrazole derivatives.
来源期刊：Current computer-aided drug designDOI：10.2174/1573409915666190710094425
In silico analysis of Sulpiride, synthesis, characterization and in vitro studies of its nanoparticle for the treatment of schizophrenia.
来源期刊：Current computer-aided drug designDOI：10.2174/1573409915666190627125643
On Molecular Topologıcal Propertıes Of Alkylating Agents Based Antıcancer Drug Candıdates Vıa Some VE-Degree Topologıcal Indıces.
来源期刊：Current computer-aided drug designDOI：10.2174/1573409915666190807145908
QSAR and Docking Studies on Piperidyl-cyclohexylurea Derivatives for Prediction of Selective and Potent Inhibitor of Matriptase.
来源期刊：Current computer-aided drug designDOI：10.2174/1573409914666180516162349
Petra/Osiris/Molinspiration and Molecular Docking Analyses of 3-Hydroxy-Indolin-2-one Derivatives as Potential Antiviral Agents.
来源期刊：Current computer-aided drug designDOI：10.2174/1573409916666191226110029
Schistosomal Sulfotransferase Interaction with Oxamniquine Involves Hybrid Mechanism of Induced-fit and Conformational Selection.
来源期刊：Current computer-aided drug designDOI：10.2174/1573409915666190708103132
Prospects of Wedelolactone as a Chemotherapeutic Agent in Gynecological Cancers; Clue From its In-vitro and In-silico Investigation.
来源期刊：Current computer-aided drug designDOI：10.2174/1573409915666191015113134
Modeling Physico-chemical Properties of Quinolone Derivatives Using GA-MLR as a Computational Study.
来源期刊：Current computer-aided drug designDOI：10.2174/1573409915666191212152439
Design and biological evaluation of 3-aryl-4-alkylpyrazol-5-amines based on the target fishing.
来源期刊：Current computer-aided drug designDOI：10.2174/1573409915666191003123900
Benefit of passion fruit as an anti-ulcerogenic diet: Scientific evidence by in-vitro and in-silico H+/K+ATPase inhibitory activity assessment.
来源期刊：Current computer-aided drug designDOI：10.2174/1573409915666191025121005
In silico Molecular Docking and ADME Studies of 1,3,4-Thiadiazole Derivatives in Relation to in vitro PON1 Activity.
来源期刊：Current computer-aided drug designDOI：10.2174/1573409914666180518085908
Alteration of ssRNA Torsion and Water Influx Into ssRNA Pocket in K309A and S247A mutations.
来源期刊：Current computer-aided drug designDOI：10.2174/1573409915666191018124340
Multi-targeted design and development of dihydroisoquinolines as potent antimalarial.
来源期刊：Current computer-aided drug designDOI：10.2174/1573409915666191017145833
Identification of Novel Inhibitors of Bacterial Methionine Aminopeptidase Using In Silico Virtual Screening Approach and In Vitro Validation.
来源期刊：Current computer-aided drug designDOI：10.2174/1573409915666190617165643
Design And Molecular Docking Studies Of Some 2, 3 Di-Substituted Quinazolin-4-One Analogues Against Staphylococcus aureus UDG.
来源期刊：Current computer-aided drug designDOI：10.2174/1573409915666190916100437
A new class of coumate benzimidazole hybrids as BRCA-1 mimetics through unconventional binding mode; Synthesis and preliminary cytotoxicity screening.
来源期刊：Current computer-aided drug designDOI：10.2174/1573409916666191231102046
QSPR Models for the prediction of some thermodynamic Properties of Cycloalkanes Using GA-MLR Method.
来源期刊：Current computer-aided drug designDOI：10.2174/1573409915666191028110756
Prediction of Oral Acute Toxicity of Organophosphates Using QSAR Methods.
来源期刊：Current computer-aided drug designDOI：10.2174/1573409916666191227093237
DTIP: A comparative analytical framework for chemogenomic drug-target interactions prediction.
来源期刊：Current computer-aided drug designDOI：10.2174/1573409916666191218124520
In Silico-QSAR Modelling of Predicted Rho Kinase Inhibitors against Cardio Vascular Diseases.
来源期刊：Current computer-aided drug designDOI：10.2174/1573409915666190307163437
Computational approaches as rational decision support systems for discovering next-generation antitubercular agents: Minireview.
来源期刊：Current computer-aided drug designDOI：10.2174/1573409915666190130153214
Using computational docking and virtual screening techniques the characterization of the Trypanosoma brucei pteridine reductase active-site.
来源期刊：Current computer-aided drug designDOI：10.2174/1573409915666190827163327
A Drug Decision Support System for Developing A Successful Drug Candidate Using Machine Learning Techniques.
来源期刊：Current computer-aided drug designDOI：10.2174/1573409915666190716143601
Identification of Hydroxamic Acid Based Selective HDAC1 Inhibitors: Computer Aided Drug Design Studies.
来源期刊：Current computer-aided drug designDOI：10.2174/1573409914666180502113135
Identification of Key Features of CNS Drugs Based on SVM and Greedy Algorithm.
来源期刊：Current computer-aided drug designDOI：10.2174/1573409915666191212095340
Inhibition of 2C Coxsackie B virus protein to decrease pathogenicity of diabetes mellitus Type1.
来源期刊：Current computer-aided drug designDOI：10.2174/1573409915666190820154422
