A computational study on role of 6-(hydroxymethyl)-3-[3,4,5-trihydroxy-6-[(3,4,5-trihydroxyoxan-2-yl)oxymethyl]oxan-2-yl]oxyoxane-2,4,5-triol in the regulation of blood glucose level

Insight into the Binding Mode between N-Methyl Pyrimidones and Prototype Foamy Virus Integrase-DNA Complex by QM-Polarized Ligand Docking and Molecular Dynamics Simulations

(2015) Karnati Reddy et al.   CURRENT TOPICS IN MEDICINAL CHEMISTRY

DAPD: A Knowledgebase for Diabetes Associated Proteins

(2015) Krishnasamy Gopinath et al.   IEEE-ACM Transactions on Computational Biology and Bioinformatics

The re-emergence of natural products for drug discovery in the genomics era

(2015) Alan L. Harvey et al.   NATURE REVIEWS DRUG DISCOVERY

Identifying diabetes-related important protein targets with few interacting partners with the PageRank algorithm

(2015) V. I. Grolmusz   Royal Society Open Science

Computational Methods to Identify New Antibacterial Targets

(2014) Martin J. McPhillie et al.   Chemical Biology & Drug Design

Reverse docking: a powerful tool for drug repositioning and drug rescue

(2014) Prashant S Kharkar et al.   Future Medicinal Chemistry

Homology modeling: an important tool for the drug discovery

(2014) Tanos Celmar Costa França   JOURNAL OF BIOMOLECULAR STRUCTURE & DYNAMICS

Binding Free-Energy Calculation Is a Powerful Tool for Drug Optimization: Calculation and Measurement of Binding Free Energy for 7-Azaindole Derivatives to Glycogen Synthase Kinase-3β

(2014) Kunihiro Kitamura et al.   Journal of Chemical Information and Modeling

Molecular modeling studies and comparative analysis on structurally similar HTLV and HIV protease using HIV-PR inhibitors

(2014) Chandrabose Selvaraj et al.   JOURNAL OF RECEPTORS AND SIGNAL TRANSDUCTION

Insights into the structural basis of 3,5-diaminoindazoles as CDK2 inhibitors: prediction of binding modes and potency by QM–MM interaction, MESP and MD simulation

(2014) Sunil Kumar Tripathi et al.   Molecular BioSystems

The Mechanism of Allosteric Inhibition of Protein Tyrosine Phosphatase 1B

(2014) Shuai Li et al.   PLoS One

Targets and Candidate Agents for Type 2 Diabetes Treatment with Computational Bioinformatics Approach

(2014) Qiong Wang et al.   Journal of Diabetes Research

Research and development in drug innovation: reflections from the 2013 bioeconomy conference in China, lessons learned and future perspectives

(2014) Changxiao Liu et al.   Acta Pharmaceutica Sinica B

Molecular modeling, quantum polarized ligand docking and structure-based 3D-QSAR analysis of the imidazole series as dual AT1 and ETA receptor antagonists

(2013) Khuraijam Dhanachandra Singh et al.   ACTA PHARMACOLOGICA SINICA

A Drug-Target Network-Based Approach to Evaluate the Efficacy of Medicinal Plants for Type II Diabetes Mellitus

(2013) Jiangyong Gu et al.   Evidence-based Complementary and Alternative Medicine

Jaguar: A high-performance quantum chemistry software program with strengths in life and materials sciences

(2013) Art D. Bochevarov et al.   INTERNATIONAL JOURNAL OF QUANTUM CHEMISTRY

Target identification and mechanism of action in chemical biology and drug discovery

(2013) Monica Schenone et al.   Nature Chemical Biology

Drug Target Prediction and Repositioning Using an Integrated Network-Based Approach

(2013) Dorothea Emig et al.   PLoS One

Computational methods for drug design and discovery: focus on China

(2013) Mingyue Zheng et al.   TRENDS IN PHARMACOLOGICAL SCIENCES

T2D@ZJU: a knowledgebase integrating heterogeneous connections associated with type 2 diabetes mellitus

(2013) Zhenzhong Yang et al.   Database-The Journal of Biological Databases and Curation

The molecular details of WPD-loop movement differ in the protein-tyrosine phosphatases YopH and PTP1B

(2012) Tiago A.S. Brandão et al.   ARCHIVES OF BIOCHEMISTRY AND BIOPHYSICS

Anti-diabetic and anti-cataract effects of Chromolaena odorata Linn., in streptozotocin-induced diabetic rats

(2012) M. Onkaramurthy et al.   JOURNAL OF ETHNOPHARMACOLOGY

Natural Products As Sources of New Drugs over the 30 Years from 1981 to 2010

(2012) David J. Newman et al.   JOURNAL OF NATURAL PRODUCTS

idTarget: a web server for identifying protein targets of small chemical molecules with robust scoring functions and a divide-and-conquer docking approach

(2012) Jui-Chih Wang et al.   NUCLEIC ACIDS RESEARCH

Identification of Novel Human Dipeptidyl Peptidase-IV Inhibitors of Natural Origin (Part I): Virtual Screening and Activity Assays

(2012) Laura Guasch et al.   PLoS One

A Comparative Reverse Docking Strategy to Identify Potential Antineoplastic Targets of Tea Functional Components and Binding Mode

(2011) Rong Zheng et al.   INTERNATIONAL JOURNAL OF MOLECULAR SCIENCES

Molecular modeling study of checkpoint kinase 1 inhibitors by multiple docking strategies and prime/MM-GBSA calculation

(2011) Juan Du et al.   JOURNAL OF COMPUTATIONAL CHEMISTRY

GSK3β: role in therapeutic landscape and development of modulators

(2010) S Phukan et al.   BRITISH JOURNAL OF PHARMACOLOGY

Principles of early drug discovery

(2010) JP Hughes et al.   BRITISH JOURNAL OF PHARMACOLOGY

T1DBase: update 2011, organization and presentation of large-scale data sets for type 1 diabetes research

(2010) O. S. Burren et al.   NUCLEIC ACIDS RESEARCH

PharmMapper server: a web server for potential drug target identification using pharmacophore mapping approach

(2010) Xiaofeng Liu et al.   NUCLEIC ACIDS RESEARCH

Troubleshooting computational methods in drug discovery

(2010) Sandhya Kortagere et al.   JOURNAL OF PHARMACOLOGICAL AND TOXICOLOGICAL METHODS

Cyndi: a multi-objective evolution algorithm based method for bioactive molecular conformational generation

(2009) Xiaofeng Liu et al.   BMC BIOINFORMATICS

Structural Insights into the Mechanism of Phosphoenolpyruvate Carboxykinase Catalysis

(2009) Gerald M. Carlson et al.   JOURNAL OF BIOLOGICAL CHEMISTRY

Novel Method for Generating Structure-Based Pharmacophores Using Energetic Analysis

(2009) Noeris K. Salam et al.   Journal of Chemical Information and Modeling

Energetic analysis of fragment docking and application to structure-based pharmacophore hypothesis generation

(2009) Kathryn Loving et al.   JOURNAL OF COMPUTER-AIDED MOLECULAR DESIGN

PDTD: a web-accessible protein database for drug target identification

(2008) Zhenting Gao et al.   BMC BIOINFORMATICS

T2D-Db: An integrated platform to study the molecular basis of Type 2 diabetes

(2008) Shipra Agrawal et al.   BMC GENOMICS

Molecule-pharmacophore superpositioning and pattern matching in computational drug design

(2007) G WOLBER   DRUG DISCOVERY TODAY