In Silico Identification and In Vitro and In Vivo Validation of Anti-Psychotic Drug Fluspirilene as a Potential CDK2 Inhibitor and a Candidate Anti-Cancer Drug

Structure-based repurposing of FDA-approved drugs as inhibitors of NEDD8-activating enzyme

(2014) Hai-Jing Zhong et al.   BIOCHIMIE

iview: an interactive WebGL visualizer for protein-ligand complex

(2014) Hongjian Li et al.   BMC BIOINFORMATICS

Repositioning of 2,4-Dichlorophenoxy acetic acid as a potential anti-inflammatory agent: In Silico and Pharmaceutical Formulation study

(2014) Mohammed A. Khedr et al.   EUROPEAN JOURNAL OF PHARMACEUTICAL SCIENCES

Identification of antipsychotic drug fluspirilene as a potential p53-MDM2 inhibitor: a combined computational and experimental study

(2014) Sachin P. Patil et al.   JOURNAL OF COMPUTER-AIDED MOLECULAR DESIGN

Cyclin-Dependent Kinase Inhibitors as Marketed Anticancer Drugs: Where Are We Now? A Short Survey

(2014) Gaëlle Mariaule et al.   MOLECULES

istar: A Web Platform for Large-Scale Protein-Ligand Docking

(2014) Hongjian Li et al.   PLoS One

Drug repositioning by structure-based virtual screening

(2013) Dik-Lung Ma et al.   CHEMICAL SOCIETY REVIEWS

DrugBank 4.0: shedding new light on drug metabolism

(2013) Vivian Law et al.   NUCLEIC ACIDS RESEARCH

Data, information, knowledge and principle: back to metabolism in KEGG

(2013) Minoru Kanehisa et al.   NUCLEIC ACIDS RESEARCH

e-Drug3D: 3D structure collections dedicated to drug repurposing and fragment-based drug design

(2012) Emilie Pihan et al.   BIOINFORMATICS

Potential and Limitations of Ensemble Docking

(2012) Oliver Korb et al.   Journal of Chemical Information and Modeling

ZINC: A Free Tool to Discover Chemistry for Biology

(2012) John J. Irwin et al.   Journal of Chemical Information and Modeling

The NCGC Pharmaceutical Collection: A Comprehensive Resource of Clinically Approved Drugs Enabling Repurposing and Chemical Genomics

(2011) R. Huang et al.   Science Translational Medicine

Ensemble Docking into Multiple Crystallographically Derived Protein Structures: An Evaluation Based on the Statistical Analysis of Enrichments

(2010) Ian R. Craig et al.   Journal of Chemical Information and Modeling

AutoDock4 and AutoDockTools4: Automated docking with selective receptor flexibility

(2009) Garrett M. Morris et al.   JOURNAL OF COMPUTATIONAL CHEMISTRY