Citation Impact
Citing Papers
High-Resolution Crystal Structure of an Engineered Human β 2 -Adrenergic G Protein–Coupled Receptor
2007 StandoutScienceNobel
Combinatorial computational method gives new picomolar ligands for a known enzyme
2002
Bifluoride Ion Mediated SuFEx Trifluoromethylation of Sulfonyl Fluorides and Iminosulfur Oxydifluorides
2019 StandoutNobel
Absolute binding free energy calculations: On the accuracy of computational scoring of protein–ligand interactions
2010 StandoutNobel
Structural basis for oxygen degradation domain selectivity of the HIF prolyl hydroxylases
2016 StandoutNobel
Enantioselective Intramolecular CH Amination Catalyzed by Engineered Cytochrome P450 Enzymes In Vitro and In Vivo
2013 StandoutNobel
Further development and validation of empirical scoring functions for structure-based binding affinity prediction
2002
Towards the Discovery of a Novel Class of Monoamine Oxidase Inhibitors: Structure–Property–Activity and Docking Studies on Chromone Amides
2011
Inference of Macromolecular Assemblies from Crystalline State
2007 Standout
The consequences of translational and rotational entropy lost by small molecules on binding to proteins
2002
Binding site characteristics in structure-based virtual screening: evaluation of current docking tools
2003
Crystal structure of Pseudomonas fluorescens 4-hydroxyphenylpyruvate dioxygenase: an enzyme involved in the tyrosine degradation pathway
1999
Azobenzene Photoswitches for Staudinger–Bertozzi Ligation
2013 StandoutNobel
Control of the stereo-selectivity of styrene epoxidation by cytochrome P450 BM3 using structure-based mutagenesis
2011
LigScore: a novel scoring function for predicting binding affinities
2004
The Pathophysiology and Treatment of Hereditary Tyrosinemia Type 1
2001
Oxidative demethylation by Escherichia coli AlkB directly reverts DNA base damage
2002 StandoutNatureNobel
Blinded by the Light: The Growing Complexity of p53
2009 Standout
Pharmacological targeting of the HIF hydroxylases – A new field in medicine development
2016 StandoutNobel
Optochemical control of genetically engineered neuronal nicotinic acetylcholine receptors
2012
Predicting Drug‐Resistant Mutations of HIV Protease
2007 StandoutNobel
A detailed comparison of current docking and scoring methods on systems of pharmaceutical relevance
2004
A knowledge-based halogen bonding scoring function for predicting protein-ligand interactions
2013
A review of protein-small molecule docking methods
2002
SwissParam: A fast force field generation tool for small organic molecules
2011 Standout
Kemp elimination catalysts by computational enzyme design
2008 StandoutNatureNobel
How were new medicines discovered?
2011 Standout
Knowledge-based scoring function to predict protein-ligand interactions
2000
The iron(II) and 2-oxoacid-dependent dioxygenases and their role in metabolism (1967 to 1999)
2000
Free radicals and antioxidants in normal physiological functions and human disease
2006 Standout
The sensitivity of the results of molecular docking to induced fit effects: Application to thrombin, thermolysin and neuraminidase
1999
Design, docking, and evaluation of multiple libraries against multiple targets
2001
A comprehensive examination of the contributions to the binding entropy of protein–ligand complexes
2010 StandoutNobel
NMR spectroscopy and computational analysis of interaction between Serratia marcescens chitinase B and a dipeptide derived from natural-product cyclopentapeptide chitinase inhibitor argifin
2010 StandoutNobel
Protein–ligand docking: Current status and future challenges
2006
Crystallographic and computational studies on 4‐phenyl‐N‐(β‐D ‐glucopyranosyl)‐1H‐1,2,3‐triazole‐1‐acetamide, an inhibitor of glycogen phosphorylase: Comparison with α‐D ‐glucose, N‐acetyl‐β‐D ‐glucopyranosylamine and N‐benzoyl‐N′‐β‐D ‐glucopyranosyl urea binding
2007
Enhancing effect of hydroxypropyl-β-cyclodextrin on cutaneous penetration and activation of ethyl 4-biphenylyl acetate in hairless mouse skin
1998
Induced pluripotent stem cell–derived hepatocytes have the functional and proliferative capabilities needed for liver regeneration in mice
2010 StandoutNobel
SwissADME: a free web tool to evaluate pharmacokinetics, drug-likeness and medicinal chemistry friendliness of small molecules
2017 Standout
Protein‐based virtual screening of chemical databases. II. Are homology models of g‐protein coupled receptors suitable targets?
2002
AutoDock4 and AutoDockTools4: Automated docking with selective receptor flexibility
2009 Standout
Molecular recognition of 15-deoxy-Δ12,14-prostaglandin J2 by nuclear factor-kappa B and other cellular proteins
2005
AutoDock Vina: Improving the speed and accuracy of docking with a new scoring function, efficient optimization, and multithreading
2009 Standout
Q: a molecular dynamics program for free energy calculations and empirical valence bond simulations in biomolecular systems
1998
Improved protein–ligand docking using GOLD
2003 Standout
In Situ Click Chemistry: Enzyme‐Generated Inhibitors of Carbonic Anhydrase II
2004 StandoutNobel
Docking: Successes and Challenges
2005
ROSETTALIGAND: Protein–small molecule docking with full side‐chain flexibility
2006 StandoutNobel
Protein ligand docking based on empirical method for binding affinity estimation
2001
Click Chemistry for Drug Development and Diverse Chemical–Biology Applications
2013 Standout
Monofluorination of Organic Compounds: 10 Years of Innovation
2015 Standout
Small-Molecule Inhibitors of the MDM2-p53 Protein-Protein Interaction to Reactivate p53 Function: A Novel Approach for Cancer Therapy
2008
Ligand configurational entropy and protein binding
2007
3d Transition Metals for C–H Activation
2018 Standout
Structural Interaction Fingerprint (SIFt): A Novel Method for Analyzing Three-Dimensional Protein−Ligand Binding Interactions
2003
Effect of ligand volume correction on PMF scoring
2001
Pyrano[3,2-c]quinoline−6-Chlorotacrine Hybrids as a Novel Family of Acetylcholinesterase- and β-Amyloid-Directed Anti-Alzheimer Compounds
2009
Fluorine in Pharmaceutical Industry: Fluorine-Containing Drugs Introduced to the Market in the Last Decade (2001–2011)
2013 Standout
Virtual screening—an overview
1998
The PDBbind Database: Methodologies and Updates
2005
A knowledge-based scoring function for protein-ligand interactions: Probing the reference state
2000
Water as an Active Constituent in Cell Biology
2007 Standout
Calculation of the Binding Affinity of β-Secretase Inhibitors Using the Linear Interaction Energy Method
2003
(4-Hydroxyphenyl)pyruvate Dioxygenase from Streptomyces avermitilis: The Basis for Ordered Substrate Addition
2003
Conformational Analysis of Drug-Like Molecules Bound to Proteins: An Extensive Study of Ligand Reorganization upon Binding
2004
Glide: A New Approach for Rapid, Accurate Docking and Scoring. 1. Method and Assessment of Docking Accuracy
2004 Standout
Comparative Evaluation of 11 Scoring Functions for Molecular Docking
2003
Molecular Docking and Structure-Based Drug Design Strategies
2015 Standout
Docking and scoring in virtual screening for drug discovery: methods and applications
2004 Standout
Next Generation of Fluorine-Containing Pharmaceuticals, Compounds Currently in Phase II–III Clinical Trials of Major Pharmaceutical Companies: New Structural Trends and Therapeutic Areas
2016 Standout
Surflex: Fully Automatic Flexible Molecular Docking Using a Molecular Similarity-Based Search Engine
2003
Chromone: A Valid Scaffold in Medicinal Chemistry
2014 Standout
Cyclodextrin Drug Carrier Systems
1998 Standout
Iterative in Situ Click Chemistry Assembles a Branched Capture Agent and Allosteric Inhibitor for Akt1
2011 StandoutNobel
Reprogramming homing endonuclease specificity through computational design and directed evolution
2013 StandoutNobel
Advances in the Chemistry of Tetrahydroquinolines
2011 Standout
Extra Precision Glide: Docking and Scoring Incorporating a Model of Hydrophobic Enclosure for Protein−Ligand Complexes
2006 Standout
Prediction of Protein−Ligand Interactions. Docking and Scoring: Successes and Gaps
2006
Renal function in tyrosinaemia type I after liver transplantation: A long‐term follow‐up
2005
Dioxygen Activation at Mononuclear Nonheme Iron Active Sites: Enzymes, Models, and Intermediates
2004 Standout
Lessons in Molecular Recognition: The Effects of Ligand and Protein Flexibility on Molecular Docking Accuracy
2003
Monoamine Oxidase Isoform-Dependent Tautomeric Influence in the Recognition of 3,5-Diaryl Pyrazole Inhibitors
2007
Reversible Photocontrol of Biological Systems by the Incorporation of Molecular Photoswitches
2013 StandoutNobel
New Approach to Molecular Docking and Its Application to Virtual Screening of Chemical Databases
2000
Macromolecular Modeling with Rosetta
2008 StandoutNobel
Improved Scoring of Ligand−Protein Interactions Using OWFEG Free Energy Grids
2001
Computer simulations of protein functions: Searching for the molecular origin of the replication fidelity of DNA polymerases
2005 StandoutNobel
Consensus Scoring: A Method for Obtaining Improved Hit Rates from Docking Databases of Three-Dimensional Structures into Proteins
1999
Flexible docking using tabu search and an empirical estimate of binding affinity
1998
Molecular Docking and 3D-QSAR CoMFA Studies on Indole Inhibitors of GIIA Secreted Phospholipase A2
2010
Computational Prediction of Structure, Substrate Binding Mode, Mechanism, and Rate for a Malaria Protease with a Novel Type of Active Site
2004
GROMACS: High performance molecular simulations through multi-level parallelism from laptops to supercomputers
2015 Standout
Calculation of Protein-Ligand Binding Affinities
2007
The Halogen Bond
2016 Standout
Predicting Binding Affinities of Protein Ligands from Three-Dimensional Models: Application to Peptide Binding to Class I Major Histocompatibility Proteins
1999
De Novo Computational Design of Retro-Aldol Enzymes
2008 StandoutScienceNobel
Halogen-Enriched Fragment Libraries as Leads for Drug Rescue of Mutant p53
2012
Protein-Based Virtual Screening of Chemical Databases. 1. Evaluation of Different Docking/Scoring Combinations
2000
From 2000 to Mid-2010: A Fruitful Decade for the Synthesis of Pyrazoles
2011 Standout
Phospholipase A2Enzymes: Physical Structure, Biological Function, Disease Implication, Chemical Inhibition, and Therapeutic Intervention
2011 Standout
The PDBbind Database: Collection of Binding Affinities for Protein−Ligand Complexes with Known Three-Dimensional Structures
2004
Glide: A New Approach for Rapid, Accurate Docking and Scoring. 2. Enrichment Factors in Database Screening
2004 Standout
Principles and Applications of Halogen Bonding in Medicinal Chemistry and Chemical Biology
2012 Standout
A General and Fast Scoring Function for Protein−Ligand Interactions: A Simplified Potential Approach
1999
From Knowledge-Based Potentials to Combinatorial Lead Design in Silico
2002
Works of T.R. Auton being referenced
Empirical scoring functions. II. The testing of an empirical scoring function for the prediction of ligand-receptor binding affinities and the use of Bayesian regression to improve the quality of the model
1998
Inhibition of 4-Hydroxyphenylpyruvate Dioxygenase by 2-(2-Nitro-4-trifluoromethylbenzoyl)-cyclohexane-1,3-dione and 2-(2-Chloro-4-methanesulfonylbenzoyl)-cyclohexane-1,3-dione
1995
Empirical scoring functions: I. The development of a fast empirical scoring function to estimate the binding affinity of ligands in receptor complexes
1997
Vehicle Effects on in Vitro Percutaneous Absorption Through Rat and Human Skin
1994
From toxicological problem to therapeutic use: The discovery of the mode of action of 2‐(2‐nitro‐4‐trifluoromethylbenzoyl)‐1,3‐cyclohexanedione (NTBC), its toxicology and development as a drug
1998
PRO_SELECT: Combining structure-based drug design and combinatorial chemistry for rapid lead discovery. 1. Technology
1997