Citation Impact
Citing Papers
Expanded therapeutic potential in activity space of next-generation 5-nitroimidazole antimicrobials with broad structural diversity
2013 StandoutNobel
The 2.6 Angstrom Crystal Structure of a Human A 2A Adenosine Receptor Bound to an Antagonist
2008 StandoutScience
Selective conversion of CO2 and H2 into aromatics
2018
What do we know and when do we know it?
2008
Expansive discovery of chemically diverse structured macrocyclic oligoamides
2024 StandoutScienceNobel
Recent advances in catalytic hydrogenation of carbon dioxide
2011 Standout
Evaluation of the performance of four molecular docking programs on a diverse set of protein‐ligand complexes
2010
RosettaScripts: A Scripting Language Interface to the Rosetta Macromolecular Modeling Suite
2011 StandoutNobel
Nucleotide signalling during inflammation
2014 StandoutNature
Exhaustive search and solvated interaction energy (SIE) for virtual screening and affinity prediction
2011
In Silico Target Prediction for Small Molecules
2018
What is the Nature of the First‐Formed Intermediates in the Electrophilic Halogenation of Alkenes, Alkynes, and Allenes?
2003
Software for molecular docking: a review
2017
Generation of Receptor Structural Ensembles for Virtual Screening Using Binding Site Shape Analysis and Clustering
2012
Blind docking of pharmaceutically relevant compounds using RosettaLigand
2009 StandoutNobel
Conversion of biomass to selected chemical products
2011 Standout
Engineering an allosteric transcription factor to respond to new ligands
2015 StandoutNobel
Protein and ligand preparation: parameters, protocols, and influence on virtual screening enrichments
2013 Standout
Surflex-Dock 2.1: Robust performance from ligand energetic modeling, ring flexibility, and knowledge-based search
2007
Anchor extension: a structure-guided approach to design cyclic peptides targeting enzyme active sites
2021 StandoutNobel
Drug repurposing: progress, challenges and recommendations
2018 Standout
Methods of Protein Structure Comparison
2011
PubChem Substance and Compound databases
2015 Standout
Structure of the mechanically activated ion channel Piezo1
2017 StandoutNatureNobel
Surflex-Dock: Docking benchmarks and real-world application
2012
A Pareto-Optimal Refinement Method for Protein Design Scaffolds
2013 StandoutNobel
Recent Developments in Fragment-Based Drug Discovery
2008
De novo design of a fluorescence-activating β-barrel
2018 StandoutNatureNobel
Calculations of protein-ligand binding entropy of relative and overall molecular motions
2007
RosettaLigand Docking with Full Ligand and Receptor Flexibility
2008 StandoutNobel
Evolutionary Optimization of Computationally Designed Enzymes: Kemp Eliminases of the KE07 Series
2009 StandoutNobel
Molecular modeling of A1and A2Aadenosine receptors: Comparison of rhodopsin‐ and β2‐adrenergic‐based homology models through the docking studies
2008
A computational approach for predicting off-target toxicity of antiviral ribonucleoside analogues to mitochondrial RNA polymerase
2018 StandoutNobel
Synergies between Bio‐ and Oil Refineries for the Production of Fuels from Biomass
2007
Catalytic Asymmetric Synthesis of Phosphine Boronates
2015 StandoutNobel
SwissADME: a free web tool to evaluate pharmacokinetics, drug-likeness and medicinal chemistry friendliness of small molecules
2017 Standout
AutoDock4 and AutoDockTools4: Automated docking with selective receptor flexibility
2009 Standout
Non-additivity of Functional Group Contributions in Protein–Ligand Binding: A Comprehensive Study by Crystallography and Isothermal Titration Calorimetry
2010
Cryo-EM structure of a type IV secretion system
2022 StandoutNatureNobel
AutoDock Vina: Improving the speed and accuracy of docking with a new scoring function, efficient optimization, and multithreading
2009 Standout
Crystal structure of the ATP-gated P2X4 ion channel in the closed state
2009 Nature
Toward accurate relative energy predictions of the bioactive conformation of drugs
2008
Predicting drug metabolism: experiment and/or computation?
2015
Healthy skepticism: assessing realistic model performance
2009
Click Chemistry for Drug Development and Diverse Chemical–Biology Applications
2013 Standout
Improvements, trends, and new ideas in molecular docking: 2012–2013 in review
2015
Ligand-Gated Ion Channels: New Insights into Neurological Disorders and Ligand Recognition
2012
Automatic identification of relevant chemical compounds from patents
2019
A Simple QM/MM Approach for Capturing Polarization Effects in Protein−Ligand Binding Free Energy Calculations
2011
CSAR Benchmark Exercise 2013: Evaluation of Results from a Combined Computational Protein Design, Docking, and Scoring/Ranking Challenge
2015 StandoutNobel
Identification of the Core Chemical Structure in SureChEMBL Patents
2021
Zeolite-Catalyzed Hydrogenation of Carbon Dioxide and Ethene
2008
Generation and Characterization of Well-Defined Zn2+ Lewis Acid Sites in Ion Exchanged Zeolite BEA
2004
Hydrogenation of Simple Aromatic Molecules: A Computational Study of the Mechanism
2007
DSX: A Knowledge-Based Scoring Function for the Assessment of Protein–Ligand Complexes
2011
Hydroamination: Direct Addition of Amines to Alkenes and Alkynes
2008 Standout
MedusaScore: An Accurate Force Field-Based Scoring Function for Virtual Drug Screening
2008
CSAR Benchmark Exercise of 2010: Selection of the Protein–Ligand Complexes
2011
Comparison of Topological, Shape, and Docking Methods in Virtual Screening
2007
Stable Carbenes
1999 Standout
Stereoselective, Intermolecular Dienyltosylamide/Alkynyliodonium Salt Additions in the Synthesis of Fused Bicyclic Dihydropyrrole Derivatives
1998
Docking Ligands into Flexible and Solvated Macromolecules. 3. Impact of Input Ligand Conformation, Protein Flexibility, and Water Molecules on the Accuracy of Docking Programs
2009
Rationalizing Tight Ligand Binding through Cooperative Interaction Networks
2011
Predicting New Indications for Approved Drugs Using a Proteochemometric Method
2012
Implicit Solvation Models: Equilibria, Structure, Spectra, and Dynamics
1999 Standout
Stereoelectronic Effects Dictate Molecular Conformation and Biological Function of Heterocyclic Amides
2014
Synthesis of Methylene- and Alkylidenecyclopropane Derivatives
1998
Catalytic Effects of Mutations of Distant Protein Residues in Human DNA Polymerase β: Theory and Experiment
2012 StandoutNobel
Chemical space as a source for new drugs
2010
The Origin of Chalcogen-Bonding Interactions
2017 Standout
Lead Finder: An Approach To Improve Accuracy of Protein−Ligand Docking, Binding Energy Estimation, and Virtual Screening
2008
Frustrated Lewis Pairs: Metal‐free Hydrogen Activation and More
2009 Standout
Lessons Learned in Empirical Scoring with smina from the CSAR 2011 Benchmarking Exercise
2013
Recent Advances in Carbon Dioxide Hydrogenation to Methanol via Heterogeneous Catalysis
2020 Standout
CSAR Benchmark Exercise of 2010: Combined Evaluation Across All Submitted Scoring Functions
2011
Click Chemistry Approach to New N-Substituted Aminocyclitols as Potential Pharmacological Chaperones for Gaucher Disease
2010
Theoretical investigation of ethane dehydrogenation on cationic Zn species in ZSM-5 zeolites—The second Al center in vicinity of the cation is essential for the accomplishment of the complete catalytic cycle
2010
SwissTargetPrediction: updated data and new features for efficient prediction of protein targets of small molecules
2019 Standout
Comparison of Shape-Matching and Docking as Virtual Screening Tools
2006
Prediction of Protein−Ligand Interactions. Docking and Scoring: Successes and Gaps
2006
Comparison of Several Molecular Docking Programs: Pose Prediction and Virtual Screening Accuracy
2009
Utilization of CO2 for aromatics production over ZnO/ZrO2-ZSM-5 tandem catalyst
2018
Enhancement of Hydrophobic Interactions and Hydrogen Bond Strength by Cooperativity: Synthesis, Modeling, and Molecular Dynamics Simulations of a Congeneric Series of Thrombin Inhibitors
2010
CSAR Benchmark Exercise 2011–2012: Evaluation of Results from Docking and Relative Ranking of Blinded Congeneric Series
2013
Target Flexibility: An Emerging Consideration in Drug Discovery and Design
2008
Catalytic Dehydrogenation of Light Alkanes on Metals and Metal Oxides
2014 Standout
PubChem 2023 update
2022 Standout
The broadening reach of frustrated Lewis pair chemistry
2016 StandoutScience
Biochemical Properties and Crystal Structure of a β-Phenylalanine Aminotransferase from Variovorax paradoxus
2012 StandoutNobel
Lessons in Molecular Recognition. 2. Assessing and Improving Cross-Docking Accuracy
2007
Frustrierte Lewis‐Paare: metallfreie Wasserstoffaktivierung und mehr
2009
Thermodynamic and Structural Effects of Conformational Constraints in Protein−Ligand Interactions. Entropic Paradoxy Associated with Ligand Preorganization
2009
Addressing Limitations with the MM-GB/SA Scoring Procedure using the WaterMap Method and Free Energy Perturbation Calculations
2010
A Quantum Chemical Exploration of the Horner−Wadsworth−Emmons Reaction
1998
Direct Production of Lower Olefins from CO2 Conversion via Bifunctional Catalysis
2017
Advances in Synthetic Applications of Hypervalent Iodine Compounds
2016 Standout
Calculation of Protein-Ligand Binding Affinities
2007
Toward Accurate Microscopic Calculation of Solvation Entropies: Extending the Restraint Release Approach to Studies of Solvation Effects
2009 StandoutNobel
The Halogen Bond
2016 Standout
Role of the Active-Site Solvent in the Thermodynamics of Factor Xa Ligand Binding
2008
Emerging Targets in Photopharmacology
2016 StandoutNobel
Improving the Catalytic Performance of an Artificial Metalloenzyme by Computational Design
2015 StandoutNobel
Efficient and Accurate Free Energy Calculations on Trypsin Inhibitors
2012
Frustrated Lewis Pairs
2015 Standout
Exploring, Refining, and Validating the Paradynamics QM/MM Sampling
2012 StandoutNobel
Chemistry and Biology Of Multicomponent Reactions
2012 Standout
Conformer Generation with OMEGA: Algorithm and Validation Using High Quality Structures from the Protein Databank and Cambridge Structural Database
2010
The STRING database in 2021: customizable protein–protein networks, and functional characterization of user-uploaded gene/measurement sets
2020 Standout
Design of Effective Zeolite Catalysts for the Complete Hydrogenation of CO2
2006
Principles and Applications of Halogen Bonding in Medicinal Chemistry and Chemical Biology
2012 Standout
Reverse Docking: A Powerful Tool for Drug Repositioning and Drug Rescue
2014
The Catalytic Valorization of Lignin for the Production of Renewable Chemicals
2010 Standout
Works of Stefan Senger being referenced
Managing expectations: assessment of chemistry databases generated by automated extraction of chemical structures from patents
2015
Assessment of the significance of patent-derived information for the early identification of compound–target interaction hypotheses
2017
Selective and dual action orally active inhibitors of thrombin and factor Xa
2007
Arylsulfonamides: A study of the relationship between activity and conformational preferences for a series of factor Xa inhibitors
2006
Identification of regions of the P2X7receptor that contribute to human and rat species differences in antagonist effects
2008
Sulfonamide-related conformational effects and their importance in structure-based design
2007
2-Vinylmethylenecyclopropane/3-Methylenecyclopentene Rearrangement: Matrix-Infrared Spectroscopic Identification of 4-Methylene-2-pentene-1,5-diyl (1,2‘-Bisallyl Diradical)
1997
Toward a Low-Barrier Transition-Metal-Free Catalysis of Hydrogenation Reactions: A Theoretical Mechanistic Study of HAlX4-Catalyzed Hydrogenations of Ethene (X = F, Cl, and Br)
2000
Zeolites as Transition-Metal-Free Hydrogenation Catalysts: A Theoretical Mechanistic Study
2000
Ring Opening of Cyclopropane at 10 K
1994
A Critical Assessment of Docking Programs and Scoring Functions
2005
Bromine Complexes of Ethylene and Cyclopropene: Matrix‐IR‐Spectroscopic Identification, Photochemical Reactions, Ab Initio Studies
1997