Standout Papers
Citation Impact
Citing Papers
Olefin Cyclopropanation via Carbene Transfer Catalyzed by Engineered Cytochrome P450 Enzymes
2012 StandoutScienceNobel
Principles for designing proteins with cavities formed by curved β sheets
2017 StandoutScienceNobel
Transferrin receptor targeting by de novo sheet extension
2021 StandoutNobel
Sulfur [ 18 F]Fluoride Exchange Click Chemistry Enabled Ultrafast Late-Stage Radiosynthesis
2021 StandoutNobel
Unified Synthesis of Polycyclic Alkaloids by Complementary Carbonyl Activation**
2021 StandoutNobel
Factors associated with lowered intelligence in homozygous sickle cell disease.
1995
Modeling the expansion of virtual screening libraries
2023
Expansive discovery of chemically diverse structured macrocyclic oligoamides
2024 StandoutScienceNobel
A cell-free platform for the prenylation of natural products and application to cannabinoid production
2019 StandoutNobel
PubChem3D: Conformer generation
2011
Ab initio carbon capture in open-site metal–organic frameworks
2012
Modular click chemistry libraries for functional screens using a diazotizing reagent
2019 StandoutNatureNobel
Virtual screening: an endless staircase?
2010
Thioamides: Versatile Bonds To Induce Directional and Cooperative Hydrogen Bonding in Supramolecular Polymers
2013
Scaffold selection and scaffold hopping in lead generation: a medicinal chemistry perspective
2006
Fast and Accurate Modeling of Molecular Atomization Energies with Machine Learning
2012 Standout
Re-Face Stereospecificity of Methylenetetrahydromethanopterin and Methylenetetrahydrofolate Dehydrogenases is Predetermined by Intrinsic Properties of the Substrate
2001
Combinatorial Alanine Substitution Enables Rapid Optimization of Cytochrome P450BM3 for Selective Hydroxylation of Large Substrates
2010 StandoutNobel
The road to fully programmable protein catalysis
2022 StandoutNatureNobel
Topography-biased compound library design: the shape of things to come?
2007
Nanoscale synthesis and affinity ranking
2018 Nature
Effects of multiple conformers per compound upon 3-D similarity search and bioassay data analysis
2012
Anchor extension: a structure-guided approach to design cyclic peptides targeting enzyme active sites
2021 StandoutNobel
PubChem Substance and Compound databases
2015 Standout
Implicit solvent models
1999
PDB2PQR: an automated pipeline for the setup of Poisson-Boltzmann electrostatics calculations
2004 Standout
Sickle-cell disease
2010 Standout
Design of activated serine–containing catalytic triads with atomic-level accuracy
2014 StandoutNobel
SwissADME: a free web tool to evaluate pharmacokinetics, drug-likeness and medicinal chemistry friendliness of small molecules
2017 Standout
PubChem3D: a new resource for scientists
2011
PubChem3D: conformer ensemble accuracy
2013
AutoDock4 and AutoDockTools4: Automated docking with selective receptor flexibility
2009 Standout
BCL::Conf: small molecule conformational sampling using a knowledge based rotamer library
2015
Towards a Pharmacophore for Amyloid
2011
AutoDock Vina: Improving the speed and accuracy of docking with a new scoring function, efficient optimization, and multithreading
2009 Standout
Toward accurate relative energy predictions of the bioactive conformation of drugs
2008
Docking: Successes and Challenges
2005
A Fluorogenic Aryl Fluorosulfate for Intraorganellar Transthyretin Imaging in Living Cells and in Caenorhabditis elegans
2015 StandoutNobel
Topological Analysis of Metal–Organic Frameworks with Polytopic Linkers and/or Multiple Building Units and the Minimal Transitivity Principle
2013 StandoutNobel
3d Transition Metals for C–H Activation
2018 Standout
Catalytic Asymmetric Additions of Enol Silanes to In Situ Generated Cyclic, AliphaticN‐Acyliminium Ions
2021 StandoutNobel
Catalytic enantioselective synthesis of chiral tetraarylmethanes
2020
Synthesis of Heterocycles via Electrophilic Cyclization of Alkynes Containing Heteroatom
2011 Standout
Acoustic Droplet Ejection Enabled Automated Reaction Scouting
2019
Halogen bond directionality translates tecton geometry into self-assembled architecture geometry
2013
Methods Utilizing First-Row Transition Metals in Natural Product Total Synthesis
2017
Recent Developments in Ruthenium-Catalyzed C–H Arylation: Array of Mechanistic Manifolds
2017
Amide α,β-Dehydrogenation Using Allyl-Palladium Catalysis and a Hindered Monodentate Anilide
2016
Hydroamination: Direct Addition of Amines to Alkenes and Alkynes
2008 Standout
A new paradigm for electrostatic catalysis of radical reactions in vitamin B 12 enzymes
2007 StandoutNobel
Functionalization of Graphene: Covalent and Non-Covalent Approaches, Derivatives and Applications
2012 Standout
The Hitchhiker’s Guide to Flow Chemistry
2017 Standout
Resolution of Chiral Phosphate, Phosphonate, and Phosphinate Esters by an Enantioselective Enzyme Library
2006
Copper-Catalyzed Synthesis of Mixed Alkyl Aryl Phosphonates
2014 StandoutNobel
Hydrogenases
2014 Standout
Enantioselective Imidation of Sulfides via Enzyme-Catalyzed Intermolecular Nitrogen-Atom Transfer
2014 StandoutNobel
Comparison of Shape-Matching and Docking as Virtual Screening Tools
2006
Covalent O–H Bonds as Electron Traps in Proton-Rich Rutile TiO2 Nanoparticles
2014 StandoutNobel
Solvent dramatically affects protein structure refinement
2008 StandoutNobel
Azine Activation via Silylium Catalysis
2021 StandoutNobel
Jaguar: A high‐performance quantum chemistry software program with strengths in life and materials sciences
2013
Suzuki–Miyaura cross-coupling optimization enabled by automated feedback
2016
Structure-based discovery of β 2 -adrenergic receptor ligands
2009 StandoutNobel
Copper-catalyzed direct cross-coupling of 1,3,4-oxadiazoles with N-tosylhydrazones: efficient synthesis of benzylated 1,3,4-oxadiazoles
2013
Supramolecular Helical Systems: Helical Assemblies of Small Molecules, Foldamers, and Polymers with Chiral Amplification and Their Functions
2016 Standout
Ionic Conduction Mechanism and Design of Metal–Organic Framework Based Quasi-Solid-State Electrolytes
2022 StandoutNobel
Thermodynamic and Structural Effects of Conformational Constraints in Protein−Ligand Interactions. Entropic Paradoxy Associated with Ligand Preorganization
2009
Price-Focused Analysis of Commercially Available Building Blocks for Combinatorial Library Synthesis
2015
Reactive Oxygen Species (ROS)-Based Nanomedicine
2019 Standout
Electrostatic Basis for Enzyme Catalysis
2006 StandoutNobel
Chiral Phosphoric Acid Catalyzed Conversion of Epoxides into Thiiranes: Mechanism, Stereochemical Model, and New Catalyst Design
2021 StandoutNobel
Calculation of Protein-Ligand Binding Affinities
2007
The Halogen Bond
2016 Standout
Flow Chemistry on Multigram Scale: Continuous Synthesis of Boronic Acids within 1 s
2016
Chiral Diamine−Silver(I)−Alkene Complexes: A Quantum Chemical and NMR Study
2005
Synthetic Approaches and Pharmacological Activity of 1,3,4-Oxadiazoles: A Review of the Literature from 2000–2012
2012
Quantum Mechanical Continuum Solvation Models
2005 Standout
A Distributional Model of Bound Ligand Conformational Strain: From Small Molecules up to Large Peptidic Macrocycles
2023
Novel Class of Potent 4-Arylalkyl Substituted 3-Isoxazolol GABAA Antagonists: Synthesis, Pharmacology, and Molecular Modeling
2002
Chemistry and Biology Of Multicomponent Reactions
2012 Standout
The Reticular Chemist
2020 StandoutNobel
The Good, the Bad, and the Twisted Revisited: An Analysis of Ligand Geometry in Highly Resolved Protein–Ligand X-ray Structures
2021
Absorption of CO2 and CS2 into the Hofmann-Type Porous Coordination Polymer: Electrostatic versus Dispersion Interactions
2013 StandoutNobel
Conformational Strain of Macrocyclic Peptides in Ligand–Receptor Complexes Based on Advanced Refinement of Bound-State Conformers
2021
ZINC − A Free Database of Commercially Available Compounds for Virtual Screening
2004 Standout
Sulfur(VI) Fluoride Exchange (SuFEx)-Enabled High-Throughput Medicinal Chemistry
2020 StandoutNobel
Visible Light Photocatalysis: Applications and New Disconnections in the Synthesis of Pharmaceutical Agents
2016
Engineering V-Type Nerve Agents Detoxifying Enzymes Using Computationally Focused Libraries
2013 StandoutNobel
Stabilization and Structure Calculations for Noncovalent Interactions in Extended Molecular Systems Based on Wave Function and Density Functional Theories
2010
The axial N -base has minor influence on Co–C bond cleavage in cobalamins
2002
Enzyme-Controlled Nitrogen-Atom Transfer Enables Regiodivergent C–H Amination
2014 StandoutNobel
Enantioselective Total Synthesis of Nigelladine A via Late-Stage C–H Oxidation Enabled by an Engineered P450 Enzyme
2017 StandoutNobel
Chemistry informer libraries: a chemoinformatics enabled approach to evaluate and advance synthetic methods
2016
Works of Jonas Boström being referenced
Understanding Our Love Affair with p -Chlorophenyl: Present Day Implications from Historical Biases of Reagent Selection
2015
Computational chemistry-driven decision making in lead generation
2006
Assessing the performance of OMEGA with respect to retrieving bioactive conformations
2003
Conformational energy penalties of protein-bound ligands
1998
Expanding the medicinal chemistry synthetic toolbox
2018
A NEMO potential that includes the dipole–quadrupole and quadrupole–quadrupole polarizability
2010
Novel thioamide derivatives as neutral CB1 receptor antagonists
2009
Reproducing the conformations of protein-bound ligands: A critical evaluation of several popular conformational searching tools
2001
Oxadiazoles in Medicinal Chemistry
2011 Standout
Analysis of Past and Present Synthetic Methodologies on Medicinal Chemistry: Where Have All the New Reactions Gone?
2015 Standout
Ab Initio Density Fitting: Accuracy Assessment of Auxiliary Basis Sets from Cholesky Decompositions
2009
Do Structurally Similar Ligands Bind in a Similar Fashion?
2006
Improved rapid methods for the determination of iron content and binding capacity of serum
1962
Where Do Recent Small Molecule Clinical Development Candidates Come From?
2018
MIMUMBA Revisited: Torsion Angle Rules for Conformer Generation Derived from X-ray Structures
2006