Citation Impact
Citing Papers
Cancer Regression in Patients After Transfer of Genetically Engineered Lymphocytes
2006 StandoutScience
Structural implications of hERG K+ channel block by a high-affinity minimally structured blocker
2018
Discovery of N-(5,6-diarylpyridin-2-yl)amide derivatives as potent and selective A2B adenosine receptor antagonists
2010
Activity, assay and target data curation and quality in the ChEMBL database
2015
QM/MM Methods for Biomolecular Systems
2009 Standout
Theoretical Chemistry of Gold
2004 Standout
Open Babel: An open chemical toolbox
2011 Standout
Structure-Based Drug Design Strategies in Medicinal Chemistry
2009
In Silico Target Prediction for Small Molecules
2018
PLIP: fully automated protein–ligand interaction profiler
2015 Standout
Toward in silico structure-based ADMET prediction in drug discovery
2011
Class IV charge models: A new semiempirical approach in quantum chemistry
1995
How not to develop a quantitative structure–activity or structure–property relationship (QSAR/QSPR)
2009
ChEMBL: a large-scale bioactivity database for drug discovery
2011 Standout
Trends in GPCR drug discovery: new agents, targets and indications
2017 Standout
SwissBioisostere: a database of molecular replacements for ligand design
2012
New potential binding determinant for hERG channel inhibitors
2016
The Amber biomolecular simulation programs
2005 Standout
CHARMM36m: an improved force field for folded and intrinsically disordered proteins
2016 Standout
Halogen bond tunability I: the effects of aromatic fluorine substitution on the strengths of halogen-bonding interactions involving chlorine, bromine, and iodine
2011 Standout
A structure-based computational workflow to predict liability and binding modes of small molecules to hERG
2020 StandoutNobel
Nonlinear d10‐ML2 Transition‐Metal Complexes
2013
Combined quantum and molecular mechanics calculations on metalloproteins
2003
Near-infrared dual luminescence from an extended zinc porphyrin
2011 StandoutNobel
PubChem Substance and Compound databases
2015 Standout
The IUPHAR/BPS Guide to PHARMACOLOGY in 2016: towards curated quantitative interactions between 1300 protein targets and 6000 ligands
2015
Development and testing of a general amber force field
2004 Standout
Aggregation-induced emission: phenomenon, mechanism and applications
2009 Standout
C(NHC)2: Divalent Carbon(0) Compounds with N‐Heterocyclic Carbene Ligands—Theoretical Evidence for a Class of Molecules with Promising Chemical Properties
2007
Lead Optimization Using Matched Molecular Pairs: Inclusion of Contextual Information for Enhanced Prediction of hERG Inhibition, Solubility, and Lipophilicity
2010
Computational investigations of hERG channel blockers: New insights and current predictive models
2015
The ChEMBL database in 2017
2016 Standout
Toward a Consensus Model of the hERG Potassium Channel
2010
Local molecular properties and their use in predicting reactivity
2003
A large-scale crop protection bioassay data set
2015
SwissADME: a free web tool to evaluate pharmacokinetics, drug-likeness and medicinal chemistry friendliness of small molecules
2017 Standout
The efficacy of DNA vaccination is enhanced in mice by targeting the encoded protein to dendritic cells
2008 StandoutNobel
Platinum Group Organometallics Based on “Pincer” Complexes: Sensors, Switches, and Catalysts
2001 Standout
The ChEMBL bioactivity database: an update
2013
Understanding the Reactivity of Endohedral Metallofullerenes: C78 versus Sc3N@C78
2015
Exploring enantioselective molecular recognition mechanisms with chemoinformatic techniques
2009
Why Do Cycloaddition Reactions Involving C60 Prefer [6,6] over [5,6] Bonds?
2013
Transfer of a TCR Gene Derived from a Patient with a Marked Antitumor Response Conveys Highly Active T-Cell Effector Functions
2005
The IUPHAR/BPS Guide to PHARMACOLOGY in 2018: updates and expansion to encompass the new guide to IMMUNOPHARMACOLOGY
2017 Standout
Click Chemistry for Drug Development and Diverse Chemical–Biology Applications
2013 Standout
Pushing the frontiers of density functionals by solving the fractional electron problem
2021 StandoutScienceNobel
An Efficient Linear-Scaling Ewald Method for Long-Range Electrostatic Interactions in Combined QM/MM Calculations
2004
Catalytic Olefin Hydroamination with Aminium Radical Cations: A Photoredox Method for Direct C–N Bond Formation
2014
Blue-Fluorescent Antibodies
2000 Science
Aggregation‐Induced Emission: The Whole Is More Brilliant than the Parts
2014 Standout
Picosecond Infrared Spectra of Isotope-Substituted 4-(Dimethylamino)benzonitriles and Molecular Structure of the Charge-Transfer Singlet Excited State
2001
Structural Changes Accompanying Intramolecular Electron Transfer: Focus on Twisted Intramolecular Charge-Transfer States and Structures
2003 Standout
Quantitative Correlation of Physical and Chemical Properties with Chemical Structure: Utility for Prediction
2010
Was steuert die Additionen kohlenstoffzentrierter Radikale an Alkene? - Antworten auf experimenteller und theoretischer Grundlage
2001
pkCSM: Predicting Small-Molecule Pharmacokinetic and Toxicity Properties Using Graph-Based Signatures
2015 Standout
Azole-Based Energetic Salts
2011 Standout
Analyzing Reaction Rates with the Distortion/Interaction‐Activation Strain Model
2017 Standout
Water as an Active Constituent in Cell Biology
2007 Standout
Fast, efficient generation of high-quality atomic charges. AM1-BCC model: I. Method
2000
Picosecond Transient Infrared Spectrum of 4-(Dimethylamino)benzonitrile in the Fingerprint Region
1999
Computational Design and Discovery of “Minimally Structured” hERG Blockers
2012
Experimental and Theoretical Investigations of Environmentally Sensitive Single-Molecule Fluorophores
2004 StandoutNobel
A Determination of the Structure of the Intramolecular Charge Transfer State of 4-Dimethylaminobenzonitrile (DMABN) by Time-Resolved Resonance Raman Spectroscopy
2001
A Water Sluice Is Generated in the Active Site of Bovine Lens Leucine Aminopeptidase
2005
Electrochemical and Photochemical Cyclization and Cycloreversion of Diarylethenes and Diarylethene-Capped Sexithiophene Wires
2011 StandoutNobel
A fusion DNA vaccine that targets antigen-presenting cells increases protection from viral challenge
2000
TMACC: Interpretable Correlation Descriptors for Quantitative Structure−Activity Relationships
2007
W4-11: A high-confidence benchmark dataset for computational thermochemistry derived from first-principles W4 data
2011
Excited state structure of 4-(dimethylamino)benzonitrile studied by femtosecond mid-infrared spectroscopy and ab initio calculations
1999
Structural modification strategies for the rational design of red/NIR region BODIPYs
2014 Standout
Reactivity and Selectivity of Bowl‐Shaped Polycyclic Aromatic Hydrocarbons: Relationship to C60
2015
Aggregation-Induced Emission: Together We Shine, United We Soar!
2015 Standout
Efficient blue organic light-emitting diodes employing thermally activated delayed fluorescence
2014 Standout
Extended-Connectivity Fingerprints
2010 Standout
Ab Initio Investigation of Reaction Pathways for Intramolecular Charge Transfer in Dimethylanilino Derivatives
1998
ProTox-II: a webserver for the prediction of toxicity of chemicals
2018 Standout
Bridged Photochromic Diarylethenes Investigated by Ultrafast Absorption Spectroscopy: Evidence for Two Distinct Photocyclization Pathways
2010
Energy transfer and trapping in photosynthesis
1994
SwissTargetPrediction: updated data and new features for efficient prediction of protein targets of small molecules
2019 Standout
Tools and Tactics for the Optical Detection of Mercuric Ion
2008 Standout
Molecular-dynamics simulations of solvent effects in the intramolecular charge transfer of 4-(N,N-dimethylamino)benzonitrile
2000
Ultrafast Photoinduced Symmetry-Breaking Charge Separation and Electron Sharing in Perylenediimide Molecular Triangles
2015 StandoutNobel
Towards an accurate gold carbonyl binding energy in AuCO+: Basis set convergence and a comparison between density functional and conventional methods
1998
Chemoselective Synthesis of Polysubstituted Pyridines from Heteroaryl Fluorosulfates
2016 StandoutNobel
Large-Scale Exploration of Bioisosteric Replacements on the Basis of Matched Molecular Pairs
2011
Binding Affinity Prediction for Protein–Ligand Complexes Based onβContacts and B Factor
2013
Water Dispersion Interactions Strongly Influence Simulated Structural Properties of Disordered Protein States
2015
Shedding Light on Excited-State Structures by Theoretical Analysis of Femtosecond Transient Infrared Spectra: Intramolecular Charge Transfer in 4-(Dimethylamino)benzonitrile
2000
Recent advances in organic thermally activated delayed fluorescence materials
2017 Standout
Comparative Theoretical Study on Charge-Transfer Fluorescence Probes: 6-Propanoyl-2-(N,N-dimethylamino)naphthalene and Derivatives
1998
Ab initio study of the amino group twisting and wagging reaction paths in the intramolecular charge transfer of 4-(N,N-dimethylamino)benzonitrile
1999
Shaping the interaction landscape of bioactive molecules
2013
A comprehensive electron wavefunction analysis toolbox for chemists, Multiwfn
2024 Standout
Gaussian Processes: A Method for Automatic QSAR Modeling of ADME Properties
2007
Crystal structure of an integral membrane light-harvesting complex from photosynthetic bacteria
1995 StandoutNature
ADMETlab 2.0: an integrated online platform for accurate and comprehensive predictions of ADMET properties
2021 Standout
The Halogen Bond
2016 Standout
Transition Metal Catalyzed Cycloisomerizations of 1,n-Allenynes and -Allenenes
2011 Standout
Development of Safe Drugs: The hERG Challenge
2017
Assessing hERG Pore Models As Templates for Drug Docking Using Published Experimental Constraints: The Inactivated State in the Context of Drug Block
2014
Latest developments in molecular docking: 2010–2011 in review
2013
Visible‐Light Photocatalysis: Does It Make a Difference in Organic Synthesis?
2018 Standout
Quantum Mechanical Continuum Solvation Models
2005 Standout
A Comparative Theoretical Study on DMABN: Significance of Excited State Optimized Geometries and Direct Comparison of Methodologies
2002
PotentialNet for Molecular Property Prediction
2018
Modeling of Open, Closed, and Open-Inactivated States of the hERG1 Channel: Structural Mechanisms of the State-Dependent Drug Binding
2012
Reparameterization of 12-6 Lennard-Jones potentials based on quantum mechanism results for novel tetrahedral N4 (Td) explosives
2016
Charge Transfer and Exciplex Emissions from a Naphthalenediimide-Entangled Coordination Framework Accommodating Various Aromatic Guests
2012 StandoutNobel
Thermally Activated Delayed Fluorescence Materials Towards the Breakthrough of Organoelectronics
2014 Standout
Universal Solvation Model Based on Solute Electron Density and on a Continuum Model of the Solvent Defined by the Bulk Dielectric Constant and Atomic Surface Tensions
2009 Standout
Docking Model of Drug Binding to the Human Ether-à-go-go Potassium Channel Guided by Tandem Dimer Mutant Patch-Clamp Data: A Synergic Approach
2009
Works of Peter Gedeck being referenced
Numerical self-consistent reaction field study of intramolecular charge transfer in p-(dimethylamino)-benzonitrile
1997
New Highly Potent and Selective Adenosine A3 Receptor Antagonists
2004
Drug block of the hERG potassium channel: Insight from modeling
2007
Comparability of Mixed IC50 Data – A Statistical Analysis
2013
Additive NDDO-based atomic polarizability model
2000
Reviews in Computational Chemistry, Vol. 8
1997
Calculation of Intersubstituent Similarity Using R-Group Descriptors
2003
Exploiting QSAR models in lead optimization.
2008
Numerical self-consistent reaction field study of the excited-state properties of p-(dimethylamino)-benzonitrile derivatives
1999
The Experimental Uncertainty of Heterogeneous Public Ki Data
2012
Reviews in Computational Chemistry, Volume 10
1997
QSAR − How Good Is It in Practice? Comparison of Descriptor Sets on an Unbiased Cross Section of Corporate Data Sets
2006
Global Free Energy Scoring Functions Based on Distance-Dependent Atom-Type Pair Descriptors
2011
Multipole-Based Force Fields from ab Initio Interaction Energies and the Need for Jointly Refitting All Intermolecular Parameters
2013
A Semiempirical QM/MM Implementation and its Application to the Absorption of Organic Molecules in Zeolites
1999
Accurate parametrized variational calculations of the molecular electronic polarizability by NDDO-based methods
1999
A COMPARISON OF PHYCOCYANINS FROM THREE DIFFERENT SPECIES OF CYANOBACTERIA EMPLOYING RESONANCE‐ENHANCED COHERENT ANTI‐STOKES RAMAN SPECTROSCOPY
1993
Insight into the Mechanism of Inactivation and pH Sensitivity in Potassium Channels from Molecular Dynamics Simulations
2008
The Reaction Mechanism of Bovine Lens Leucine Aminopeptidase
2002
Leave-Cluster-Out Cross-Validation Is Appropriate for Scoring Functions Derived from Diverse Protein Data Sets
2010
Reviews in Computational Chemistry, Volume 9
1997
Photophysics and Photochemistry of Intramolecular Stilbene-Amine Exciplexes
1995