Citation Impact
Citing Papers
Improvement of comparative model accuracy by free-energy optimization along principal components of natural structural variation
2004 StandoutNobel
Expanded therapeutic potential in activity space of next-generation 5-nitroimidazole antimicrobials with broad structural diversity
2013 StandoutNobel
Computer‐Assisted Synthetic Planning: The End of the Beginning
2016
Expansive discovery of chemically diverse structured macrocyclic oligoamides
2024 StandoutScienceNobel
The human fatty acid-binding protein family: Evolutionary divergences and functions
2011
Soft corrugated channel with synergistic exclusive discrimination gating for CO2 recognition in gas mixture
2023 StandoutNobel
Selection criteria for drug‐like compounds
2003
Halogen bonding in halocarbon–protein complexes: a structural survey
2011
Recent applications of protein crystallography and structure-guided drug design
2005
Reaching for high-hanging fruit in drug discovery at protein–protein interfaces
2007 StandoutNature
Cl–π interactions in protein–ligand complexes
2008
Electron Sharing and Anion–π Recognition in Molecular Triangular Prisms
2013 StandoutNobel
Phosphate Recognition in Structural Biology
2006
Lead- and drug-like compounds: the rule-of-five revolution
2004 Standout
Novel technologies for virtual screening
2004
Proteolytic activity monitored by fluorescence resonance energy transfer through quantum-dot–peptide conjugates
2006
Computer-aided drug discovery and development (CADDD): In silico-chemico-biological approach
2006
Docking molecules by families to increase the diversity of hits in database screens: Computational strategy and experimental evaluation
2000
A Three‐Component Modular Strategy to Extend and Link Coordination Complexes by Using Halogen Bonds to O, S and π Acceptors
2010
Integrating Virtual Screening and Combinatorial Chemistry for Accelerated Drug Discovery
2011
Machine learning for molecular and materials science
2018 StandoutNature
Dynamic control over cell adhesive properties using molecular-based surface engineering strategies
2009 StandoutNobel
Role of the Biomolecular Energy Gap in Protein Design, Structure, and Evolution
2012 StandoutNobel
Molecular mechanical study of halogen bonding in drug discovery
2011
Computational Methods in Drug Discovery
2014
Design of novel aminopyrrolidine factor Xa inhibitors from a screening hit
2009
A general approach to the synthesis ofO- andN-linked glycopeptides
1994 StandoutNobel
Nonbonding interactions of organic halogens in biological systems: implications for drug discovery and biomolecular design
2010
Scoring functions and their evaluation methods for protein–ligand docking: recent advances and future directions
2010
In-silico prediction of disorder content using hybrid sequence representation
2011
Halogen–Arene Interactions Assist in Self‐Assembly of Dyes
2012
A cryospectroscopic infrared and Raman study of the CX⋯π halogen bonding motif: Complexes of the CF3Cl, CF3Br, and CF3I with ethyne, propyne and 2-butyne
2014
Halogen Atoms in the Modern Medicinal Chemistry: Hints for the Drug Design
2010
Halogen bonding (X‐bonding): A biological perspective
2012
Molecular Docking
2008
C–X⋯π halogen and C–H⋯π hydrogen bonding: interactions of CF3X (X = Cl, Br, I or H) with ethene and propene
2011
Recent advances in MMP inhibitor design
2006
The relative roles of electrostatics and dispersion in the stabilization of halogen bonds
2013
Kinomics—structural biology and chemogenomics of kinase inhibitors and targets
2003
Matrix Metalloproteinases: Regulators of the Tumor Microenvironment
2010 Standout
Quantification of Cation–π Interactions in Protein–Ligand Complexes: Crystal‐Structure Analysis of Factor Xa Bound to a Quaternary Ammonium Ion Ligand
2005
Halogen bonding for rational drug design and new drug discovery
2012
Design of Small Molecule Libraries for NMR Screening and Other Applications in Drug Discovery
2002
A Simple Enantioconvergent and Chemoenzymatic Synthesis of Optically Active α‐Substituted Amides
2011 StandoutNobel
Selective and orally bioavailable phenylglycine tissue factor/factor VIIa inhibitors
2005
Design of selective phenylglycine amide tissue factor/factor VIIa inhibitors
2004
Cation–π Interactions at the Active Site of Factor Xa: Dramatic Enhancement upon Stepwise N‐Alkylation of Ammonium Ions
2008
Features and development of Coot
2010 Standout
Thionation of segetalins A and B, cyclic peptides with estrogen-like activity from seeds of Vaccaria segetalis
1997
Relating protein pharmacology by ligand chemistry
2007 Standout
Electrophilicity index as a possible descriptor of biological activity
2004
Molecular Recognition in Chemical and Biological Systems
2015
Dose-dependent antithrombotic activity of an orally active tissue factor/factor VIIa inhibitor without concomitant enhancement of bleeding propensity
2006
SwissADME: a free web tool to evaluate pharmacokinetics, drug-likeness and medicinal chemistry friendliness of small molecules
2017 Standout
A semiempirical free energy force field with charge‐based desolvation
2007 Standout
AutoDock4 and AutoDockTools4: Automated docking with selective receptor flexibility
2009 Standout
Myocardial Matrix Remodeling and the Matrix Metalloproteinases: Influence on Cardiac Form and Function
2007
Integration of virtual and high-throughput screening
2002
PharmaGist: a webserver for ligand-based pharmacophore detection
2008
High-throughput docking as a source of novel drug leads
2004
Electrophilicity as a possible descriptor for toxicity prediction
2005
Fragment-based lead discovery: leads by design
2005
Matrix metalloproteinases and tumor metastasis
2006 Standout
Future challenges facing the development of specific active-site-directed synthetic inhibitors of MMPs
2004
Simple yet functional phosphate-loop proteins
2018 StandoutNobel
Virtual Screening with Flexible Docking and COMBINE-Based Models. Application to a Series of Factor Xa Inhibitors
2004
A Strategy for the Chemoselective Synthesis of O-Linked Glycopeptides with Native Sugar−Peptide Linkages
1997 StandoutNobel
Steric and Dynamic Parameters Influencing In Situ Cycloadditions to Form Triazole Inhibitors with Crystalline Acetylcholinesterase
2016 StandoutNobel
Halogen Bond: Its Role beyond Drug–Target Binding Affinity for Drug Discovery and Development
2013
Recent developments in glycopeptide and oligosaccharide synthesis
1994 StandoutNobel
Determination of the Stable Microstates of a Peptide from NOE Distance Constraints and Optimization of Atomic Solvation Parameters
1998
Anion−π Interactions in Supramolecular Architectures
2013
Photoswitchable Intramolecular H-Stacking of Perylenebisimide
2010 StandoutNobel
Thionation of an antitumour cyclic pentapeptide, astin B, from Aster tataricus
1995
Cyclic peptides from higher plants. Part 21. Thionation of the antitumour cyclic pentapeptides, astins A, B and C, from Aster tataricus
1995
Engineering enzymes for noncanonical amino acid synthesis
2018 StandoutNobel
Relationship between electrophilicity index, Hammett constant and nucleus-independent chemical shift
2005
SWISS-MODEL: homology modelling of protein structures and complexes
2018 Standout
Practical Methodologies for the Synthesis of Indoles
2006 Standout
Molecular Docking and Structure-Based Drug Design Strategies
2015 Standout
Aggregation-Induced Emission: Together We Shine, United We Soar!
2015 Standout
Docking and scoring in virtual screening for drug discovery: methods and applications
2004 Standout
Total Synthesis of Nannocystin Ax
2017
Implicit Solvation Models: Equilibria, Structure, Spectra, and Dynamics
1999 Standout
Benchmark Calculations of Noncovalent Interactions of Halogenated Molecules
2012
Structural and Functional Aspects of RGD-Containing Cyclic Pentapeptides as Highly Potent and Selective Integrin αVβ3Antagonists
1996
Recent Developments in Isocyanide Based Multicomponent Reactions in Applied Chemistry
2005 Standout
Bioactive Diversity and Screening Library Selection via Affinity Fingerprinting
1998
Efficient Generation, Storage, and Manipulation of Fully Flexible Pharmacophore Multiplets and Their Use in 3-D Similarity Searching
2003
Chemical space as a source for new drugs
2010
Electrophilicity Index
2006 Standout
Generation of Candidate Ligands for Nicotinic Acetylcholine Receptors via in situ Click Chemistry with a Soluble Acetylcholine Binding Protein Template
2012 StandoutNobel
Use of Lawesson's Reagent in Organic Syntheses
2007 Standout
A new approach to the epimeric analogue of cyclic peptides: epimerisation via oxazoles of RA-VII, an anti-tumour bicyclic hexapeptide from Rubia plants
2001
Synthesis and Biological Evaluations of a Series of Thaxtomin Analogues
2015
Drug Discovery: A Historical Perspective
2000 StandoutScience
Unlocking Reactivity of TrpB: A General Biocatalytic Platform for Synthesis of Tryptophan Analogues
2017 StandoutNobel
Binding Affinity Prediction with Property-Encoded Shape Distribution Signatures
2010
Structure-based discovery of β 2 -adrenergic receptor ligands
2009 StandoutNobel
Large-Scale Systematic Analysis of 2D Fingerprint Methods and Parameters to Improve Virtual Screening Enrichments
2010
Scalable Anisotropic Shape and Electrostatic Models for Biological Bromine Halogen Bonds
2012
Negishi cross-couplings in the synthesis of amino acids
2017
Fibrosis — A Common Pathway to Organ Injury and Failure
2015 Standout
Defining Privileged Reagents Using Subsimilarity Comparison
2004
Simple Selection Criteria for Drug-like Chemical Matter
2001
An Electrophilicity Based Analysis of Toxicity of Aromatic Compounds Towards Tetrahymena Pyriformis
2005
The Combinatorial Synthesis of Bicyclic Privileged Structures or Privileged Substructures
2003 Standout
Molecular Shape Diversity of Combinatorial Libraries: A Prerequisite for Broad Bioactivity
2003
Heme Protein Assemblies
2004
Two-Photon Absorbing Nanocrystal Sensors for Ratiometric Detection of Oxygen
2009 StandoutNobel
Synthetic Routes to Thiooligosaccharides and Thioglycopeptides
2005
Fmoc-Based Synthesis of Peptide-αThioesters: Application to the Total Chemical Synthesis of a Glycoprotein by Native Chemical Ligation
1999 StandoutNobel
The Halogen Bond
2016 Standout
Role of the Active-Site Solvent in the Thermodynamics of Factor Xa Ligand Binding
2008
Automated Docking with Protein Flexibility in the Design of Femtomolar “Click Chemistry” Inhibitors of Acetylcholinesterase
2013 StandoutNobel
Advances and Challenges in Protein-Ligand Docking
2010
Combining docking and molecular dynamic simulations in drug design
2006
Target, chemical and bioactivity databases – integration is key
2006
How Does Halogen Bonding Behave in Solution? A Theoretical Study Using Implicit Solvation Model
2011
Design, Structure−Activity Relationships, X-ray Crystal Structure, and Energetic Contributions of a Critical P1 Pharmacophore: 3-Chloroindole-7-yl-Based Factor Xa Inhibitors
2008
Arylfluorosulfates Inactivate Intracellular Lipid Binding Protein(s) through Chemoselective SuFEx Reaction with a Binding Site Tyr Residue
2016 StandoutNobel
Chemistry and Biology Of Multicomponent Reactions
2012 Standout
Charting biologically relevant chemical space: A structural classification of natural products (SCONP)
2005
Compact Biocompatible Quantum Dots Functionalized for Cellular Imaging
2008 StandoutNobel
The Thermodynamics of Protein–Ligand Interaction and Solvation: Insights for Ligand Design
2008
Solar Synthesis: Prospects in Visible Light Photocatalysis
2014 StandoutScience
Novel Procedure for Developing Implicit Solvation Models for Peptides and Proteins
1997
General Synthetic Approach toward Geminal-Substituted Tetraarylethene Fluorophores with Tunable Emission Properties: X-ray Crystallography, Aggregation-Induced Emission and Piezofluorochromism
2014
Mechanism and application of halogen bond induced fluorescence enhancement and iodine molecule cleavage in solution
2014
A Medicinal Chemist’s Guide to Molecular Interactions
2010 Standout
Statistical Potential for Modeling and Ranking of Protein–Ligand Interactions
2011
Thioamides: Synthesis, Stability, and Immunological Activities of Thioanalogues of Imreg. Preparation of New Thioacylating Agents Using Fluorobenzimidazolone Derivatives
1999
Confinement-Controlled, Either syn- or anti-Selective Catalytic Asymmetric Mukaiyama Aldolizations of Propionaldehyde Enolsilanes
2021 StandoutNobel
Glycopeptides and glycoproteins: Focus on the glycosidic linkage
1998
Catalytic Asymmetric Synthesis of Thiols
2014 StandoutNobel
Assaying the Energies of Biological Halogen Bonds
2011
Selective Structure-Based Virtual Screening for Full and Partial Agonists of the β2 Adrenergic Receptor
2008
Generation of Anti-trypanosomal Agents through Concise Synthesis and Structural Diversification of Sesquiterpene Analogues
2011 StandoutNobel
Works of Hans Matter being referenced
Solid-phase optimisation of achiral amidinobenzyl indoles as potent and selective factor Xa inhibitors
2001
Custom chemical microarray production and affinity fingerprinting for the S1 pocket of factor VIIa
2004
Evidence for CCl/CBr⋅⋅⋅π Interactions as an Important Contribution to Protein–Ligand Binding Affinity
2009
QSAR-by-NMR: quantitative insights into structural determinants for binding affinity by analysis of 1H/15N chemical shift differences in MMP-3 ligands
2005
Integrating virtual screening in lead discovery
2004
Design, synthesis, and structure–activity relationship of a new class of amidinophenylurea-based factor VIIa inhibitors
2003
Discovery, Structure Elucidation, and Biological Characterization of Nannocystin A, a Macrocyclic Myxobacterial Metabolite with Potent Antiproliferative Properties
2015
Insights into the bile acid transportation system: The human ileal lipid‐binding protein‐cholyltaurine complex and its comparison with homologous structures
2002
Computational Approaches Towards the Rational Design of Drug-like Compound Libraries
2001
SFCscore: Scoring functions for affinity prediction of protein–ligand complexes
2008
Synthesis and solution structure of an S‐glycosylated cyclic hexapeptide
1994
Structural Basis for Pterin Antagonism in Nitric-oxide Synthase
2001
Unusual thionation of a cyclic hexapeptide
1992
Virtual Screening of Biogenic Amine-Binding G-Protein Coupled Receptors: Comparative Evaluation of Protein- and Ligand-Based Virtual Screening Protocols
2005
Quantitative Structure−Activity Relationship of Human Neutrophil Collagenase (MMP-8) Inhibitors Using Comparative Molecular Field Analysis and X-ray Structure Analysis
1999
Structural Classification of Protein Kinases Using 3D Molecular Interaction Field Analysis of Their Ligand Binding Sites: Target Family Landscapes
2002
Selecting Optimally Diverse Compounds from Structure Databases: A Validation Study of Two-Dimensional and Three-Dimensional Molecular Descriptors
1997
Design and Quantitative Structure−Activity Relationship of 3-Amidinobenzyl-1H-indole-2-carboxamides as Potent, Nonchiral, and Selective Inhibitors of Blood Coagulation Factor Xa
2002
Structural Requirements for Factor Xa Inhibition by 3-Oxybenzamides with Neutral P1 Substituents: Combining X-ray Crystallography, 3D-QSAR, and Tailored Scoring Functions
2005
Probing the Subpockets of Factor Xa Reveals Two Binding Modes for Inhibitors Based on a 2-Carboxyindole Scaffold: A Study Combining Structure-Activity Relationship and X-ray Crystallography
2005
Selective Inhibition of Trypanosomal Triosephosphate Isomerase by a Thiopeptide
1992
ChemInform Abstract: Structure and Dynamics of a Synthetic O‐Glycosylated Cyclopeptide in Solution Determined by NMR Spectroscopy and MD Calculations.
1992
Computational Medicinal Chemistry for Drug Discovery
2004
Selektive Inhibierung der trypanosomalen Triosephosphat‐Isomerase durch ein Thiopeptid
1992
3D-QSAR Based on Quantum-Chemical Molecular Fields: Toward an Improved Description of Halogen Interactions
2012
Evidence for CCl/CBr⋅⋅⋅π Interactions as an Important Contribution to Protein–Ligand Binding Affinity
2009
CROSS: An Efficient Workflow for Reaction-Driven Rescaffolding and Side-Chain Optimization Using Robust Chemical Reactions and Available Reagents
2013
Structure and dynamics of synthetic O-glycosylated cyclopeptide in solution determined by NMR spectroscopy and MD calculations
1992
Comparing 3D Pharmacophore Triplets and 2D Fingerprints for Selecting Diverse Compound Subsets
1999
Recent advances in the design of matrix metalloprotease inhibitors.
2004
Random or Rational Design? Evaluation of Diverse Compound Subsets from Chemical Structure Databases
1998
Multiple-Ligand-Based Virtual Screening: Methods and Applications of the MTree Approach
2005
S‐glycosylierte Cyclopeptide
1993
S‐Glycosylated Cyclic Peptides
1993
Matrix Metalloproteinase Target Family Landscape: A Chemometrical Approach to Ligand Selectivity Based on Protein Binding Site Analysis
2005