Is It Reliable to Take the Molecular Docking Top Scoring Position as the Best Solution without Considering Available Structural Data?

Pharmacological aspects of the neuroprotective effects of irreversible MAO-B inhibitors, selegiline and rasagiline, in Parkinson’s disease

(2018) Éva Szökő et al.   JOURNAL OF NEURAL TRANSMISSION

GSK114: A selective inhibitor for elucidating the biological role of TNNI3K

(2016) Brian G. Lawhorn et al.   BIOORGANIC & MEDICINAL CHEMISTRY LETTERS

An Automated Strategy for Binding-Pose Selection and Docking Assessment in Structure-Based Drug Design

(2016) Flavio Ballante et al.   Journal of Chemical Information and Modeling

A Novel RAF Kinase Inhibitor with DFG-Out-Binding Mode: High Efficacy in BRAF-Mutant Tumor Xenograft Models in the Absence of Normal Tissue Hyperproliferation

(2016) I. C. Waizenegger et al.   MOLECULAR CANCER THERAPEUTICS

Fragment Binding Can Be Either More Enthalpy-Driven or Entropy-Driven: Crystal Structures and Residual Hydration Patterns Suggest Why

(2015) Eggert Rühmann et al.   JOURNAL OF MEDICINAL CHEMISTRY

RAF inhibitors that evade paradoxical MAPK pathway activation

(2015) Chao Zhang et al.   NATURE

Study of the Differential Activity of Thrombin Inhibitors Using Docking, QSAR, Molecular Dynamics, and MM-GBSA

(2015) Karel Mena-Ulecia et al.   PLoS One

Insights into the Interactions between Maleimide Derivates and GSK3β Combining Molecular Docking and QSAR

(2014) Luisa Quesada-Romero et al.   PLoS One

The use of virtual screening and differential scanning fluorimetry for the rapid identification of fragments active against MEK1

(2013) Kwame Amaning et al.   BIOORGANIC & MEDICINAL CHEMISTRY LETTERS

Docking Challenge: Protein Sampling and Molecular Docking Performance

(2013) Khaled M. Elokely et al.   Journal of Chemical Information and Modeling

5-Chlorothiophene-2-carboxylic Acid [(S)-2-[2-Methyl-3-(2-oxopyrrolidin-1-yl)benzenesulfonylamino]-3-(4-methylpiperazin-1-yl)-3-oxopropyl]amide (SAR107375), a Selective and Potent Orally Active Dual Thrombin and Factor Xa Inhibitor

(2013) Jerome Meneyrol et al.   JOURNAL OF MEDICINAL CHEMISTRY

Discovery of a Selective Kinase Inhibitor (TAK-632) Targeting Pan-RAF Inhibition: Design, Synthesis, and Biological Evaluation of C-7-Substituted 1,3-Benzothiazole Derivatives

(2013) Masanori Okaniwa et al.   JOURNAL OF MEDICINAL CHEMISTRY

Optimization of Peptide Hydroxamate Inhibitors of Insulin-Degrading Enzyme Reveals Marked Substrate-Selectivity

(2013) Samer O. Abdul-Hay et al.   JOURNAL OF MEDICINAL CHEMISTRY

Latest developments in molecular docking: 2010-2011 in review

(2013) Elizabeth Yuriev et al.   JOURNAL OF MOLECULAR RECOGNITION

Generation of Receptor Structural Ensembles for Virtual Screening Using Binding Site Shape Analysis and Clustering

(2012) David J. Osguthorpe et al.   Chemical Biology & Drug Design

Molecular Docking: A Powerful Approach for Structure-Based Drug Discovery

(2012) Xuan-Yu Meng et al.   Current Computer-Aided Drug Design

Ligand Binding Stepwise Disrupts Water Network in Thrombin: Enthalpic and Entropic Changes Reveal Classical Hydrophobic Effect

(2012) Adam Biela et al.   JOURNAL OF MEDICINAL CHEMISTRY

Identification of a Novel Family of BRAFV600E Inhibitors

(2012) Jie Qin et al.   JOURNAL OF MEDICINAL CHEMISTRY

Impact of Ligand and Protein Desolvation on Ligand Binding to the S1 Pocket of Thrombin

(2012) A. Biela et al.   JOURNAL OF MOLECULAR BIOLOGY

Investigation of the Differences in Activity between Hydroxycycloalkyl N1 Substituted Pyrazole Derivatives As Inhibitors of B-Raf Kinase by Using Docking, Molecular Dynamics, QM/MM, and Fragment-BasedDe NovoDesign: Study of Binding Mode of Diastereomer Compounds

(2011) Julio Caballero et al.   Journal of Chemical Information and Modeling

Docking and quantitative structure–activity relationship studies for 3-fluoro-4-(pyrrolo[2,1-f][1,2,4]triazin-4-yloxy)aniline, 3-fluoro-4-(1H-pyrrolo[2,3-b]pyridin-4-yloxy)aniline, and 4-(4-amino-2-fluorophenoxy)-2-pyridinylamine derivatives as c-Met kinase inhibitors

(2011) Julio Caballero et al.   JOURNAL OF COMPUTER-AIDED MOLECULAR DESIGN

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

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

Docking and quantitative structure–activity relationship studies for imidazo[1,2-a]pyrazines as inhibitors of checkpoint kinase-1

(2011) Julio Caballero et al.   MEDICINAL CHEMISTRY RESEARCH

Molecular Insights into Human Monoamine Oxidase B Inhibition by the Glitazone Antidiabetes Drugs

(2011) Claudia Binda et al.   ACS Medicinal Chemistry Letters

MAO-inhibitors in Parkinson's Disease

(2011) Peter Riederer et al.   Experimental Neurobiology

Monoamine oxidases (MAO) in the pathogenesis of heart failure and ischemia/reperfusion injury

(2010) Nina Kaludercic et al.   BIOCHIMICA ET BIOPHYSICA ACTA-MOLECULAR CELL RESEARCH

Non-oxime inhibitors of B-RafV600E kinase

(2010) Li Ren et al.   BIOORGANIC & MEDICINAL CHEMISTRY LETTERS

Computational Study on the Interaction of N1 Substituted Pyrazole Derivatives with B-Raf Kinase: An Unusual Water Wire Hydrogen-Bond Network and Novel Interactions at the Entrance of the Active Site

(2010) Jans H. Alzate-Morales et al.   Journal of Chemical Information and Modeling

Blood Coagulation: Hemostasis and Thrombin Regulation

(2009) Kenichi A. Tanaka et al.   ANESTHESIA AND ANALGESIA

Roll: a new algorithm for the detection of protein pockets and cavities with a rolling probe sphere

(2009) Jian Yu et al.   BIOINFORMATICS

Induced-Fit Docking Approach Provides Insight into the Binding Mode and Mechanism of Action of HIV-1 Integrase Inhibitors

(2009) Maria Letizia Barreca et al.   ChemMedChem

Insights into the Structural Basis of N2 and O6 Substituted Guanine Derivatives as Cyclin-Dependent Kinase 2 (CDK2) Inhibitors: Prediction of the Binding Modes and Potency of the inhibitors by Docking and ONIOM Calculations

(2009) Jans H. Alzate-Morales 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

Docking and quantitative structure–activity relationship studies for sulfonyl hydrazides as inhibitors of cytosolic human branched-chain amino acid aminotransferase

(2009) Julio Caballero et al.   MOLECULAR DIVERSITY

Potent and selective pyrazole-based inhibitors of B-Raf kinase

(2008) Joshua D. Hansen et al.   BIOORGANIC & MEDICINAL CHEMISTRY LETTERS

Pharmacological Strategies for Inhibition of Thrombin Activity

(2008) S. Alban   CURRENT PHARMACEUTICAL DESIGN

Structural and Mechanistic Studies of Mofegiline Inhibition of Recombinant Human Monoamine Oxidase B∥

(2008) Erika M. Milczek et al.   JOURNAL OF MEDICINAL CHEMISTRY

Discovery of a selective inhibitor of oncogenic B-Raf kinase with potent antimelanoma activity

(2008) J. Tsai et al.   PROCEEDINGS OF THE NATIONAL ACADEMY OF SCIENCES OF THE UNITED STATES OF AMERICA