Analysis of structure-based virtual screening studies and characterization of identified active compounds

Virtual compound screening in drug discovery

(2012) Dagmar Stumpfe et al.   Future Medicinal Chemistry

Synthesis and biological testing of novel pyridoisothiazolones as histone acetyltransferase inhibitors

(2011) Silviya D. Furdas et al.   BIOORGANIC & MEDICINAL CHEMISTRY

Identification and synthesis of N′-(2-oxoindolin-3-ylidene)hydrazide derivatives against c-Met kinase

(2011) Zhongjie Liang et al.   BIOORGANIC & MEDICINAL CHEMISTRY LETTERS

State-of-the-art in ligand-based virtual screening

(2011) Peter Ripphausen et al.   DRUG DISCOVERY TODAY

Discovery of Novel Pim-1 Kinase Inhibitors by a Hierarchical Multistage Virtual Screening Approach Based on SVM Model, Pharmacophore, and Molecular Docking

(2011) Ji-Xia Ren et al.   Journal of Chemical Information and Modeling

Structure-Based Design of Potent Aromatase Inhibitors by High-Throughput Docking

(2011) Fabiana Caporuscio et al.   JOURNAL OF MEDICINAL CHEMISTRY

Chromene-3-carboxamide derivatives discovered from virtual screening as potent inhibitors of the tumour maker, AKR1B10

(2010) Satoshi Endo et al.   BIOORGANIC & MEDICINAL CHEMISTRY

Identification of a sub-micromolar, non-peptide inhibitor of β-secretase with low neural cytotoxicity through in silico screening

(2010) Weijun Xu et al.   BIOORGANIC & MEDICINAL CHEMISTRY LETTERS

Discovery of novel inhibitors for DHODH via virtual screening and X-ray crystallographic structures

(2010) Larry R. McLean et al.   BIOORGANIC & MEDICINAL CHEMISTRY LETTERS

Identification of novel monoamine oxidase B inhibitors by structure-based virtual screening

(2010) Werner J. Geldenhuys et al.   BIOORGANIC & MEDICINAL CHEMISTRY LETTERS

A Combined Ligand- and Structure-Based Virtual Screening Protocol Identifies Submicromolar PPARγ Partial Agonists

(2010) Dušica Vidović et al.   ChemMedChem

Selectivity determinants of inhibitor binding to the tumour marker human aldose reductase-like protein (AKR1B10) discovered from molecular docking and database screening

(2010) Hai-Tao Zhao et al.   EUROPEAN JOURNAL OF MEDICINAL CHEMISTRY

Virtual Screening Discovery of New Acetylcholinesterase Inhibitors Issued from CERMN Chemical Library

(2010) Jana Sopkova-de Oliveira Santos et al.   Journal of Chemical Information and Modeling

Current Trends in Ligand-Based Virtual Screening: Molecular Representations, Data Mining Methods, New Application Areas, and Performance Evaluation

(2010) Hanna Geppert et al.   Journal of Chemical Information and Modeling

Extended-Connectivity Fingerprints

(2010) David Rogers et al.   Journal of Chemical Information and Modeling

Structure-Based Discovery of Novel Chemotypes for Adenosine A2AReceptor Antagonists

(2010) Vsevolod Katritch et al.   JOURNAL OF MEDICINAL CHEMISTRY

Structure-Based Discovery of A2AAdenosine Receptor Ligands

(2010) Jens Carlsson et al.   JOURNAL OF MEDICINAL CHEMISTRY

Discovery of Novel GSK-3β Inhibitors with Potent in Vitro and in Vivo Activities and Excellent Brain Permeability Using Combined Ligand- and Structure-Based Virtual Screening

(2010) Mohammad A. Khanfar et al.   JOURNAL OF MEDICINAL CHEMISTRY

Discovery of Potent Ligands for Estrogen Receptor β by Structure-Based Virtual Screening

(2010) Jie Shen et al.   JOURNAL OF MEDICINAL CHEMISTRY

Quo Vadis, Virtual Screening? A Comprehensive Survey of Prospective Applications

(2010) Peter Ripphausen et al.   JOURNAL OF MEDICINAL CHEMISTRY

Structure-based virtual screening of Src kinase inhibitors

(2009) Kyungik Lee et al.   BIOORGANIC & MEDICINAL CHEMISTRY

Comparison of Structure- and Ligand-Based Virtual Screening Protocols Considering Hit List Complementarity and Enrichment Factors

(2009) Dennis M. Krüger et al.   ChemMedChem

Structure-Based Virtual Ligand Screening: Recent Success Stories

(2009) Bruno Villoutreix et al.   COMBINATORIAL CHEMISTRY & HIGH THROUGHPUT SCREENING

Targeted scoring functions for virtual screening

(2009) Markus H.J. Seifert   DRUG DISCOVERY TODAY

Homology modeling in drug discovery: current trends and applications

(2009) Claudio N. Cavasotto et al.   DRUG DISCOVERY TODAY

Directed Discovery of Agents Targeting the Met Tyrosine Kinase Domain by Virtual Screening

(2009) Megan L. Peach et al.   JOURNAL OF MEDICINAL CHEMISTRY

Discovery of Novel Types of Inhibitors ofS-Adenosylmethionine Synthesis by Virtual Screening

(2009) John C. Taylor et al.   JOURNAL OF MEDICINAL CHEMISTRY

Development of a Novel Virtual Screening Cascade Protocol to Identify Potential Trypanothione Reductase Inhibitors

(2009) Rolando Perez-Pineiro et al.   JOURNAL OF MEDICINAL CHEMISTRY

Discovery of novel inhibitors of 11β-hydroxysteroid dehydrogenase type 1 by docking and pharmacophore modeling

(2008) Huaiyu Yang et al.   BIOORGANIC & MEDICINAL CHEMISTRY LETTERS

Identification of acridinyl hydrazides as potent aspartic protease inhibitors

(2008) M. Kamran Azim et al.   BIOORGANIC & MEDICINAL CHEMISTRY LETTERS

Structure-based virtual screening for identification of novel 11β-HSD1 inhibitors

(2008) Huaiyu Yang et al.   EUROPEAN JOURNAL OF MEDICINAL CHEMISTRY

Virtual Screening, Identification, and Biochemical Characterization of Novel Inhibitors of the Reverse Transcriptase of Human Immunodeficiency Virus Type-1

(2008) Alon Herschhorn et al.   JOURNAL OF MEDICINAL CHEMISTRY

An Updated Steroid Benchmark Set and Its Application in the Discovery of Novel Nanomolar Ligands of Sex Hormone-Binding Globulin

(2008) Artem Cherkasov et al.   JOURNAL OF MEDICINAL CHEMISTRY

Identification and Validation of Human DNA Ligase Inhibitors Using Computer-Aided Drug Design

(2008) Shijun Zhong et al.   JOURNAL OF MEDICINAL CHEMISTRY

Docking Study Yields Four Novel Inhibitors of the Protooncogene Pim-1 Kinase†

(2008) Albert C. Pierce et al.   JOURNAL OF MEDICINAL CHEMISTRY

Discovery of Nonsteroidal 17β-Hydroxysteroid Dehydrogenase 1 Inhibitors by Pharmacophore-Based Screening of Virtual Compound Libraries

(2008) Daniela Schuster et al.   JOURNAL OF MEDICINAL CHEMISTRY