Published in Angew Chem Int Ed Engl on February 25, 2005
Seven Golden Rules for heuristic filtering of molecular formulas obtained by accurate mass spectrometry. BMC Bioinformatics (2007) 3.70
The rise of fragment-based drug discovery. Nat Chem (2009) 2.46
What do we know and when do we know it? J Comput Aided Mol Des (2008) 1.68
Quantifying biogenic bias in screening libraries. Nat Chem Biol (2009) 1.66
Computational methods in drug discovery. Pharmacol Rev (2013) 1.51
Quantum chemistry structures and properties of 134 kilo molecules. Sci Data (2014) 1.23
Machine Learning Predictions of Molecular Properties: Accurate Many-Body Potentials and Nonlocality in Chemical Space. J Phys Chem Lett (2015) 1.06
Stochastic voyages into uncharted chemical space produce a representative library of all possible drug-like compounds. J Am Chem Soc (2013) 1.05
Scaffold topologies. 2. Analysis of chemical databases. J Chem Inf Model (2008) 1.02
Fragment-guided design of subnanomolar β-lactamase inhibitors active in vivo. Proc Natl Acad Sci U S A (2012) 1.00
Docking, virtual high throughput screening and in silico fragment-based drug design. J Cell Mol Med (2009) 0.98
Scaffold topologies. 1. Exhaustive enumeration up to eight rings. J Chem Inf Model (2008) 0.93
Identification of novel non-hydroxamate anthrax toxin lethal factor inhibitors by topomeric searching, docking and scoring, and in vitro screening. J Chem Inf Model (2009) 0.92
Exploring chemical space for drug discovery using the chemical universe database. ACS Chem Neurosci (2012) 0.92
Advances in Nuclear Magnetic Resonance for Drug Discovery. Expert Opin Drug Discov (2009) 0.91
Fragment-based cocktail crystallography by the medical structural genomics of pathogenic protozoa consortium. Curr Top Med Chem (2009) 0.90
The multiple roles of computational chemistry in fragment-based drug design. J Comput Aided Mol Des (2009) 0.85
Molecular shape and electrostatics in the encoding of relevant chemical information. J Comput Aided Mol Des (2005) 0.85
Estimation of the size of drug-like chemical space based on GDB-17 data. J Comput Aided Mol Des (2013) 0.84
Visualisation and subsets of the chemical universe database GDB-13 for virtual screening. J Comput Aided Mol Des (2011) 0.84
Visualisation of the chemical space of fragments, lead-like and drug-like molecules in PubChem. J Comput Aided Mol Des (2011) 0.84
Exploring α7-Nicotinic Receptor Ligand Diversity by Scaffold Enumeration from the Chemical Universe Database GDB. ACS Med Chem Lett (2010) 0.79
Expanding the fragrance chemical space for virtual screening. J Cheminform (2014) 0.79
ANI-1: an extensible neural network potential with DFT accuracy at force field computational cost. Chem Sci (2017) 0.76
A desirability function-based scoring scheme for selecting fragment-like class A aminergic GPCR ligands. J Comput Aided Mol Des (2014) 0.75
An efficient one-step site-directed and site-saturation mutagenesis protocol. Nucleic Acids Res (2004) 6.42
Virtual exploration of the chemical universe up to 11 atoms of C, N, O, F: assembly of 26.4 million structures (110.9 million stereoisomers) and analysis for new ring systems, stereochemistry, physicochemical properties, compound classes, and drug discovery. J Chem Inf Model (2007) 1.81
970 million druglike small molecules for virtual screening in the chemical universe database GDB-13. J Am Chem Soc (2009) 1.64
Multivalent glycoconjugates as anti-pathogenic agents. Chem Soc Rev (2012) 1.41
Enumeration of 166 billion organic small molecules in the chemical universe database GDB-17. J Chem Inf Model (2012) 1.39
Inhibition and dispersion of Pseudomonas aeruginosa biofilms by glycopeptide dendrimers targeting the fucose-specific lectin LecB. Chem Biol (2008) 1.34
Production of a functional catalytic antibody ScFv-NusA fusion protein in bacterial cytoplasm. J Biochem (2003) 1.29
Expression improvement and mechanistic study of the retro-Diels-Alderase catalytic antibody 10F11 by site-directed mutagenesis. J Mol Biol (2004) 1.26
Enzyme assays for high-throughput screening. Curr Opin Biotechnol (2004) 1.25
Molecular mechanism of enantioselective proton transfer to carbon in catalytic antibody 14D9. Proc Natl Acad Sci U S A (2004) 1.25
Recent advances in enzyme assays. Trends Biotechnol (2004) 1.25
Mechanism of bacterial oligosaccharyltransferase: in vitro quantification of sequon binding and catalysis. J Biol Chem (2013) 1.05
Prebiotic carbohydrate synthesis: zinc-proline catalyzes direct aqueous aldol reactions of alpha-hydroxy aldehydes and ketones. Org Biomol Chem (2005) 1.03
Inflammatory destruction of elastic fibers in acquired cutis laxa is associated with missense alleles in the elastin and fibulin-5 genes. J Invest Dermatol (2006) 1.00
A searchable map of PubChem. J Chem Inf Model (2010) 0.97
A glycopeptide dendrimer inhibitor of the galactose-specific lectin LecA and of Pseudomonas aeruginosa biofilms. Angew Chem Int Ed Engl (2011) 0.93
Classification of organic molecules by molecular quantum numbers. ChemMedChem (2009) 0.92
Peptide dendrimers as artificial enzymes, receptors, and drug-delivery agents. Acc Chem Res (2006) 0.92
A high-throughput, low-volume enzyme assay on solid support. Anal Chem (2005) 0.90
MQN-mapplet: visualization of chemical space with interactive maps of DrugBank, ChEMBL, PubChem, GDB-11, and GDB-13. J Chem Inf Model (2013) 0.90
Chemical space travel. ChemMedChem (2007) 0.89
Unexpected reactivity and mechanism of carboxamide activation in bacterial N-linked protein glycosylation. Nat Commun (2013) 0.89
Visualization and virtual screening of the chemical universe database GDB-17. J Chem Inf Model (2013) 0.88
SMIfp (SMILES fingerprint) chemical space for virtual screening and visualization of large databases of organic molecules. J Chem Inf Model (2013) 0.87
Discovery of α7-nicotinic receptor ligands by virtual screening of the chemical universe database GDB-13. J Chem Inf Model (2011) 0.87
Identification of selective norbornane-type aspartate analogue inhibitors of the glutamate transporter 1 (GLT-1) from the chemical universe generated database (GDB). J Med Chem (2010) 0.85
Glycopeptide dendrimers with high affinity for the fucose-binding lectin LecB from Pseudomonas aeruginosa. ChemMedChem (2009) 0.84
Discovery of potent positive allosteric modulators of the α3β2 nicotinic acetylcholine receptor by a chemical space walk in ChEMBL. ACS Chem Neurosci (2014) 0.84
Visualisation of the chemical space of fragments, lead-like and drug-like molecules in PubChem. J Comput Aided Mol Des (2011) 0.84
Visualisation and subsets of the chemical universe database GDB-13 for virtual screening. J Comput Aided Mol Des (2011) 0.84
Discovery of NMDA glycine site inhibitors from the chemical universe database GDB. ChemMedChem (2008) 0.83
Neoglycopeptide dendrimer libraries as a source of lectin binding ligands. Org Lett (2007) 0.83
Inhibition of mitosis by glycopeptide dendrimer conjugates of colchicine. Chemistry (2005) 0.83
Low background FRET-substrates for lipases and esterases suitable for high-throughput screening under basic (pH 11) conditions. Org Biomol Chem (2006) 0.83
A combinatorial approach to catalytic peptide dendrimers. Angew Chem Int Ed Engl (2004) 0.82
Electrostatics and flexibility drive membrane recognition and early penetration by the antimicrobial peptide dendrimer bH1. Chem Commun (Camb) (2013) 0.82
Atom pair 2D-fingerprints perceive 3D-molecular shape and pharmacophores for very fast virtual screening of ZINC and GDB-17. J Chem Inf Model (2014) 0.82
Enzyme activity fingerprinting with substrate cocktails. J Am Chem Soc (2004) 0.82
Structural and functional analyses reveal that Staphylococcus aureus antibiotic resistance factor HmrA is a zinc-dependent endopeptidase. J Biol Chem (2011) 0.82
Activity of ulilysin, an archaeal PAPP-A-related gelatinase and IGFBP protease. Biol Chem (2007) 0.81
On-bead cyclization in a combinatorial library of 15,625 octapeptides. Bioorg Med Chem (2008) 0.81
A general method for designing combinatorial peptide libraries decodable by amino acid analysis. J Comb Chem (2007) 0.81
A strong positive dendritic effect in a peptide dendrimer-catalyzed ester hydrolysis reaction. J Am Chem Soc (2004) 0.81
Dual mechanism of zinc-proline catalyzed aldol reactions in water. Chem Commun (Camb) (2006) 0.81
OMA and OPA--software-supported mass spectra analysis of native and modified nucleic acids. J Am Soc Mass Spectrom (2012) 0.81
Designed cell penetrating peptide dendrimers efficiently internalize cargo into cells. Chem Commun (Camb) (2014) 0.81
Peptide dendrimer/lipid hybrid systems are efficient DNA transfection reagents: structure--activity relationships highlight the role of charge distribution across dendrimer generations. ACS Nano (2013) 0.81
A catalytically essential motif in external loop 5 of the bacterial oligosaccharyltransferase PglB. J Biol Chem (2013) 0.81
A structural basis for the activity of retro-Diels-Alder catalytic antibodies: evidence for a catalytic aromatic residue. Proc Natl Acad Sci U S A (2002) 0.81
Remote control of bipyridine-metal coordination within a peptide dendrimer. Chem Commun (Camb) (2009) 0.80
Combinatorial synthesis, selection, and properties of esterase peptide dendrimers. Biopolymers (2006) 0.80
Alpha-helix stabilization within a peptide dendrimer. J Am Chem Soc (2008) 0.80
Artificial aldolases from peptide dendrimer combinatorial libraries. Org Biomol Chem (2006) 0.80
The adrenaline test for enzymes. Angew Chem Int Ed Engl (2002) 0.80
Cluster analysis of the DrugBank chemical space using molecular quantum numbers. Bioorg Med Chem (2012) 0.80
Bead diffusion assay for discovering antimicrobial cyclic peptides. Chem Commun (Camb) (2010) 0.80
Fluorogenic substrates for lipases, esterases, and acylases using a TIM-mechanism for signal release. Biotechnol J (2007) 0.80
Aldehyde detection by chromogenic/fluorogenic oxime bond fragmentation. Org Biomol Chem (2004) 0.80
Combining topology and sequence design for the discovery of potent antimicrobial peptide dendrimers against multidrug-resistant Pseudomonas aeruginosa. Angew Chem Int Ed Engl (2014) 0.80
A peptide dendrimer enzyme model with a single catalytic site at the core. J Am Chem Soc (2007) 0.79
Structure-based optimization of the terminal tripeptide in glycopeptide dendrimer inhibitors of Pseudomonas aeruginosa biofilms targeting LecA. Chemistry (2013) 0.79
CH-π "T-shape" interaction with histidine explains binding of aromatic galactosides to Pseudomonas aeruginosa lectin LecA. ACS Chem Biol (2013) 0.79
3-(aminomethyl)piperazine-2,5-dione as a novel NMDA glycine site inhibitor from the chemical universe database GDB. Bioorg Med Chem Lett (2009) 0.79
Enzyme fingerprints of activity, and stereo- and enantioselectivity from fluorogenic and chromogenic substrate arrays. Chemistry (2002) 0.79
Theoretical investigation of the origins of catalysis of a retro-Diels-Alder reaction by antibody 10F11. J Org Chem (2004) 0.79
Synthesis and activity of histidine-containing catalytic peptide dendrimers. J Org Chem (2006) 0.79
Glycopeptide dendrimers for biomedical applications. Curr Top Med Chem (2008) 0.79
Convergent synthesis and cellular uptake of multivalent cell penetrating peptides derived from Tat, Antp, pVEC, TP10 and SAP. Org Biomol Chem (2013) 0.79
pH-tuned metal coordination and peroxidase activity of a peptide dendrimer enzyme model with a Fe(II)bipyridine at its core. Org Biomol Chem (2012) 0.78
Selective catalysis with peptide dendrimers. J Am Chem Soc (2004) 0.78
Iterative oxime bond chemistry leads to protease inhibitors. Org Lett (2003) 0.78
A peptide dendrimer model for vitamin B12 transport proteins. Chembiochem (2008) 0.78
Catalytic peptide dendrimers. Angew Chem Int Ed Engl (2003) 0.78
Classifying enzymes from selectivity fingerprints. Chembiochem (2004) 0.78
Enzyme assay and activity fingerprinting of hydrolases with the red-chromogenic adrenaline test. Nat Protoc (2008) 0.77
Synthesis and esterolytic activity of catalytic peptide dendrimers. Chemistry (2004) 0.77
Identification of protease substrates by combinatorial profiling on TentaGel beads. Chem Commun (Camb) (2007) 0.77
Expanding the accessible chemical space by solid phase synthesis of bicyclic homodetic peptides. Chem Commun (Camb) (2011) 0.77
Discovery of new peptide-based catalysts for the direct asymmetric aldol reaction. Bioorg Med Chem Lett (2003) 0.77
Proteolysis of peptide dendrimers. Chembiochem (2009) 0.77
Combinatorial libraries of peptide dendrimers: design, synthesis, on-bead high-throughput screening, bead decoding and characterization. Nat Protoc (2009) 0.77
Protease profiling using a fluorescent domino peptide cocktail. Mol Biosyst (2005) 0.77
Multivalency effects on Pseudomonas aeruginosa biofilm inhibition and dispersal by glycopeptide dendrimers targeting lectin LecA. Org Biomol Chem (2015) 0.77
Dendrimers as artificial enzymes. Curr Opin Chem Biol (2005) 0.77
Mechanistic study of proton transfer and hysteresis in catalytic antibody 16E7 by site-directed mutagenesis and homology modeling. Bioorg Med Chem (2005) 0.77
A green fluorescent chemosensor for amino acids provides a versatile high-throughput screening (HTS) assay for proteases. Bioorg Med Chem Lett (2003) 0.76
Identification of catalytic Peptide dendrimers by "off-bead" in silica high-throughput screening of combinatorial libraries. J Comb Chem (2010) 0.76
Fluorogenic stereochemical probes for transaldolases. Chemistry (2003) 0.76
Zinc-proline catalyzed pathway for the formation of sugars. Chem Commun (Camb) (2004) 0.76
Glycopeptide dendrimer colchicine conjugates targeting cancer cells. Bioorg Med Chem (2010) 0.76
Comparing dendritic with linear esterase peptides by screening SPOT arrays for catalysis. Chem Commun (Camb) (2010) 0.76
Synthesis of ether oligomers. Org Lett (2004) 0.76
Molecular dynamics and docking studies of single site esterase peptide dendrimers. J Org Chem (2009) 0.76
Analytical chemistry: a dendritic signal amplifier. Nat Chem (2009) 0.75
Synthesis of glycopeptide dendrimers, dimerization and affinity for Concanavalin A. Bioorg Med Chem (2011) 0.75
A cyclodecapeptide ligand to vitamin B12. Org Biomol Chem (2008) 0.75
Future turnovers in enzyme catalysis. Curr Opin Chem Biol (2010) 0.75
Combinatorial discovery of peptide dendrimer enzyme models hydrolyzing isobutyryl fluorescein. ACS Comb Sci (2011) 0.75
Five-substrate cocktail as a sensor array for measuring enzyme activity fingerprints of lipases and esterases. Anal Chem (2011) 0.75