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John L. Klepeis et al.
CURRENT OPINION IN STRUCTURAL BIOLOGY (2009)
Suitability of GRIND-Based Principal Properties for the Description of Molecular Similarity and Ligand-Based Virtual Screening
Angel Duran et al.
JOURNAL OF CHEMICAL INFORMATION AND MODELING (2009)
AutoDock4 and AutoDockTools4: Automated Docking with Selective Receptor Flexibility
Garrett M. Morris et al.
JOURNAL OF COMPUTATIONAL CHEMISTRY (2009)
Prediction of drug-target interaction networks from the integration of chemical and genomic spaces
Yoshihiro Yamanishi et al.
BIOINFORMATICS (2008)
Discovery of 5-[[4-[(2,3-dimethyl-2H-indazol-6-yl)methylamino]-2-pyrimidinyl]amino]-2-methylbenzenesulfonamide (pazopanib), a novel and potent vascular endothelial growth factor receptor inhibitor
Philip A. Harris et al.
JOURNAL OF MEDICINAL CHEMISTRY (2008)
4-(phenylaminomethylene)isoquinoline-1,3(2H,4H)-diones as potent and selective inhibitors of the cyclin-dependent kinase 4 (CDK4)
Hwei-Ru Tsou et al.
JOURNAL OF MEDICINAL CHEMISTRY (2008)
ChemBank: a small-molecule screening and cheminformatics resource database
Kathleen Petri Seiler et al.
NUCLEIC ACIDS RESEARCH (2008)
Dissecting eIF4E action in tumorigenesis
Hans-Guido Wendel et al.
GENES & DEVELOPMENT (2007)
Conservation, Variability and the Modeling of Active Protein Kinases
James D. R. Knight et al.
PLOS ONE (2007)
Networks for the allosteric control of protein kinases
Zhengshuang Shi et al.
CURRENT OPINION IN STRUCTURAL BIOLOGY (2006)
A critical assessment of docking programs and scoring functions
Gregory L. Warren et al.
JOURNAL OF MEDICINAL CHEMISTRY (2006)
Protein-ligand docking: Current status and future challenges
Sergio Filipe Sousa et al.
PROTEINS-STRUCTURE FUNCTION AND BIOINFORMATICS (2006)
Identification of a lead small-molecule inhibitor of the Aurora kinases using a structure-assisted, fragment-based approach
Steven L. Warner et al.
MOLECULAR CANCER THERAPEUTICS (2006)
Tyrosine kinase inhibitors of vascular endothelial growth factor receptors in clinical trials: Current status and future directions
Alessandro Morabito et al.
ONCOLOGIST (2006)
Development of quantitative structure-binding affinity relationship models based on novel geometrical chemical descriptors of the protein-ligand interfaces
SX Zhang et al.
JOURNAL OF MEDICINAL CHEMISTRY (2006)
Allosteric inhibitors of Bcr-abl-dependent cell proliferation
FJ Adrián et al.
NATURE CHEMICAL BIOLOGY (2006)
Physics-based scoring of protein-ligand complexes: Enrichment of known inhibitors in large-scale virtual screening
N Huang et al.
JOURNAL OF CHEMICAL INFORMATION AND MODELING (2006)
Coarse-grained normal mode analysis in structural biology
I Bahar et al.
CURRENT OPINION IN STRUCTURAL BIOLOGY (2005)
Discovery and evaluation of 2-anilino-5-aryloxazoles as a novel class of VEGFR2 kinase inhibitors
PA Harris et al.
JOURNAL OF MEDICINAL CHEMISTRY (2005)
Comparative analysis of two clinically active BCR-ABL kinase inhibitors reveals the role of conformation-specific binding in resistance
MR Burgess et al.
PROCEEDINGS OF THE NATIONAL ACADEMY OF SCIENCES OF THE UNITED STATES OF AMERICA (2005)
Glide: A new approach for rapid, accurate docking and scoring. 2. Enrichment factors in database screening
TA Halgren et al.
JOURNAL OF MEDICINAL CHEMISTRY (2004)
Mechanism of activation of the RAF-ERK signaling pathway by oncogenic mutations of B-RAF
PTC Wan et al.
CELL (2004)
Predicting protein-ligand binding affinities using novel geometrical descriptors and machine-learning methods
W Deng et al.
JOURNAL OF CHEMICAL INFORMATION AND COMPUTER SCIENCES (2004)
Overriding imatinib resistance with a novel ABL kinase inhibitor
NP Shah et al.
SCIENCE (2004)
Structures of human MAP kinase kinase 1 (MEK1) and MEK2 describe novel noncompetitive kinase inhibition
JF Ohren et al.
NATURE STRUCTURAL & MOLECULAR BIOLOGY (2004)
Docking and scoring in virtual screening for drug discovery: Methods and applications
DB Kitchen et al.
NATURE REVIEWS DRUG DISCOVERY (2004)
A biomolecular force field based on the free enthalpy of hydration and solvation: The GROMOS force-field parameter sets 53A5 and 53A6
C Oostenbrink et al.
JOURNAL OF COMPUTATIONAL CHEMISTRY (2004)
Improved protein-ligand docking using GOLD
ML Verdonk et al.
PROTEINS-STRUCTURE FUNCTION AND GENETICS (2003)
Structural basis for the autoinhibition of c-Abl tyrosine kinase
B Nagar et al.
CELL (2003)
The protein kinase complement of the human genome
G Manning et al.
SCIENCE (2002)
The consequences of translational and rotational entropy lost by small molecules on binding to proteins
CW Murray et al.
JOURNAL OF COMPUTER-AIDED MOLECULAR DESIGN (2002)
Multiple BCR-ABL kinase domain mutations confer polyclonal resistance to the tyrosine kinase inhibitor imatinib (STI571) in chronic phase and blast crisis chronic myeloid leukemia
NP Shah et al.
CANCER CELL (2002)
Protein kinases - the major drug targets of the twenty-first century?
P Cohen
NATURE REVIEWS DRUG DISCOVERY (2002)
A review of protein-small molecule docking methods
RD Taylor et al.
JOURNAL OF COMPUTER-AIDED MOLECULAR DESIGN (2002)
Kinetic and catalytic mechanisms of protein kinases
JA Adams
CHEMICAL REVIEWS (2001)
Molecular complexity and its impact on the probability of finding leads for drug discovery
MM Hann et al.
JOURNAL OF CHEMICAL INFORMATION AND COMPUTER SCIENCES (2001)
GRid-INdependent descriptors (GRIND): A novel class of alignment-independent three-dimensional molecular descriptors
M Pastor et al.
JOURNAL OF MEDICINAL CHEMISTRY (2000)