Published in J Chem Inf Model on January 10, 2008
Conformer generation with OMEGA: algorithm and validation using high quality structures from the Protein Databank and Cambridge Structural Database. J Chem Inf Model (2010) 4.38
A medicinal chemist's guide to molecular interactions. J Med Chem (2010) 3.39
Applications of the Cambridge Structural Database in chemical education. J Appl Crystallogr (2010) 2.25
Data to knowledge: how to get meaning from your result. IUCrJ (2015) 2.23
Computationally-guided optimization of a docking hit to yield catechol diethers as potent anti-HIV agents. J Med Chem (2011) 1.68
7,8,9,10-Tetra-hydro-2-methyl-cyclo-hepta-[b]indol-6(5H)-one. Acta Crystallogr Sect E Struct Rep Online (2008) 1.53
The good, the bad and the twisted: a survey of ligand geometry in protein crystal structures. J Comput Aided Mol Des (2012) 1.25
Frog2: Efficient 3D conformation ensemble generator for small compounds. Nucleic Acids Res (2010) 1.15
Methyl effects on protein-ligand binding. J Med Chem (2012) 1.14
DG-AMMOS: a new tool to generate 3d conformation of small molecules using distance geometry and automated molecular mechanics optimization for in silico screening. BMC Chem Biol (2009) 1.12
Efficient discovery of potent anti-HIV agents targeting the Tyr181Cys variant of HIV reverse transcriptase. J Am Chem Soc (2011) 1.10
Discovery and Optimization of Tetramethylpiperidinyl Benzamides as Inhibitors of EZH2. ACS Med Chem Lett (2014) 0.93
Rational design of broad spectrum antibacterial activity based on a clinically relevant enoyl-acyl carrier protein (ACP) reductase inhibitor. J Biol Chem (2014) 0.92
Characterization of biaryl torsional energetics and its treatment in OPLS all-atom force fields. J Chem Inf Model (2013) 0.91
Stereodivergent organocatalytic intramolecular Michael addition/lactonization for the asymmetric synthesis of substituted dihydrobenzofurans and tetrahydrofurans. Chemistry (2014) 0.83
E/Z Energetics for Molecular Modeling and Design. J Chem Theory Comput (2010) 0.79
BCL::Conf: small molecule conformational sampling using a knowledge based rotamer library. J Cheminform (2015) 0.78
Quantification of free ligand conformational preferences by NMR and their relationship to the bioactive conformation. Bioorg Med Chem (2013) 0.78
Asymmetric Isothiourea-Catalysed Formal [3+2] Cycloadditions of Ammonium Enolates with Oxaziridines. Chemistry (2015) 0.78
Small Macrocycles As Highly Active Integrin α2β1 Antagonists. ACS Med Chem Lett (2014) 0.78
Salvinorin B meth-oxy-methyl ether. Acta Crystallogr Sect E Struct Rep Online (2012) 0.77
Non-bonding 1,5-S···O interactions govern chemo- and enantioselectivity in isothiourea-catalyzed annulations of benzazoles. Chem Sci (2016) 0.76
Enantioselective Synthesis of 3,5,6-Substituted Dihydropyranones and Dihydropyridinones using Isothiourea-Mediated Catalysis. Chem Asian J (2015) 0.75
Design and Synthesis of Novel Meta-Linked Phenylglycine Macrocyclic FVIIa Inhibitors. ACS Med Chem Lett (2016) 0.75
Kinetic barriers in the isomerization of substituted ureas: implications for computer-aided drug design. J Comput Aided Mol Des (2016) 0.75
Novel route to chaetomellic acid A and analogues: serendipitous discovery of a more competent FTase inhibitor. Bioorg Med Chem (2012) 0.75
Isothiourea-catalysed enantioselective pyrrolizine synthesis: synthetic and computational studies. Org Biomol Chem (2016) 0.75
Close intramolecular sulfur-oxygen contacts: modified force field parameters for improved conformation generation. J Comput Aided Mol Des (2012) 0.75
Herman Skolnik award symposium honoring Yvonne Martin. J Comput Aided Mol Des (2009) 0.75
Design of Selective Benzoxazepin PI3Kδ Inhibitors Through Control of Dihedral Angles. ACS Med Chem Lett (2017) 0.75
A medicinal chemist's guide to molecular interactions. J Med Chem (2010) 3.39
Fluorine in medicinal chemistry. Chembiochem (2004) 3.25
Validation and use of the MM-PBSA approach for drug discovery. J Med Chem (2005) 1.90
Intramolecular hydrogen bonding in medicinal chemistry. J Med Chem (2010) 1.75
Radially expanding transglial calcium waves in the intact cerebellum. Proc Natl Acad Sci U S A (2009) 1.58
Systematic investigation of halogen bonding in protein-ligand interactions. Angew Chem Int Ed Engl (2011) 1.54
Multiscale contrast enhancement for radiographies: Laplacian Pyramid versus fast wavelet transform. IEEE Trans Med Imaging (2002) 1.24
Binding site characteristics in structure-based virtual screening: evaluation of current docking tools. J Mol Model (2003) 1.20
ANNINE-6plus, a voltage-sensitive dye with good solubility, strong membrane binding and high sensitivity. Eur Biophys J (2007) 1.17
A novel partial agonist of peroxisome proliferator-activated receptor-gamma (PPARgamma) recruits PPARgamma-coactivator-1alpha, prevents triglyceride accumulation, and potentiates insulin signaling in vitro. Mol Endocrinol (2005) 1.11
An automated system for the analysis of G protein-coupled receptor transmembrane binding pockets: alignment, receptor-based pharmacophores, and their application. J Chem Inf Model (2005) 1.09
Fluorescence-based monitoring of in vivo neural activity using a circuit-tracing pseudorabies virus. PLoS One (2009) 1.06
Chemical fragment spaces for de novo design. J Chem Inf Model (2007) 1.04
Recore: a fast and versatile method for scaffold hopping based on small molecule crystal structure conformations. J Chem Inf Model (2007) 1.03
SIGIRR, a negative regulator of TLR/IL-1R signalling promotes Microbiota dependent resistance to colonization by enteric bacterial pathogens. PLoS Pathog (2013) 1.02
Novel dihydrofolate reductase inhibitors. Structure-based versus diversity-based library design and high-throughput synthesis and screening. J Med Chem (2003) 0.99
Comparison of the binding pockets of two chemically unrelated allosteric antagonists of the mGlu5 receptor and identification of crucial residues involved in the inverse agonism of MPEP. J Neurochem (2006) 0.98
Prediction of pKa shifts in proteins using a combination of molecular mechanical and continuum solvent calculations. J Comput Chem (2004) 0.98
Rationalizing tight ligand binding through cooperative interaction networks. J Chem Inf Model (2011) 0.95
Design of novel aminopyrrolidine factor Xa inhibitors from a screening hit. Eur J Med Chem (2009) 0.94
Aleglitazar, a new, potent, and balanced dual PPARalpha/gamma agonist for the treatment of type II diabetes. Bioorg Med Chem Lett (2009) 0.92
Oxidosqualene cyclase second-sphere residues profoundly influence the product profile. Chembiochem (2004) 0.91
Theoretical and experimental studies of biotin analogues that bind almost as tightly to streptavidin as biotin. J Org Chem (2002) 0.90
1,3-disubstituted 4-aminopiperidines as useful tools in the optimization of the 2-aminobenzo[a]quinolizine dipeptidyl peptidase IV inhibitors. Bioorg Med Chem Lett (2007) 0.89
Recent developments in the understanding of astrocyte function in the cerebellum in vivo. Cerebellum (2010) 0.89
Tyramine fragment binding to BACE-1. Bioorg Med Chem Lett (2008) 0.88
Focused library design in GPCR projects on the example of 5-HT(2c) agonists: comparison of structure-based virtual screening with ligand-based search methods. Proteins (2005) 0.88
Calcium imaging of neuronal circuits in vivo using a circuit-tracing pseudorabies virus. Cold Spring Harb Protoc (2010) 0.87
Comparative molecular profiling of the PPARα/γ activator aleglitazar: PPAR selectivity, activity and interaction with cofactors. ChemMedChem (2012) 0.87
Efficient stacking on protein amide fragments. ChemMedChem (2013) 0.87
Discovery of novel and orally active FXR agonists for the potential treatment of dyslipidemia & diabetes. Bioorg Med Chem Lett (2010) 0.86
Discovery of carmegliptin: a potent and long-acting dipeptidyl peptidase IV inhibitor for the treatment of type 2 diabetes. Bioorg Med Chem Lett (2009) 0.86
Phenotypic screening of a targeted mutant library reveals Campylobacter jejuni defenses against oxidative stress. Infect Immun (2014) 0.85
CONFECT: conformations from an expert collection of torsion patterns. ChemMedChem (2013) 0.84
Aminomethylpyrimidines as novel DPP-IV inhibitors: a 10(5)-fold activity increase by optimization of aromatic substituents. Bioorg Med Chem Lett (2004) 0.83
Design and biological evaluation of novel, balanced dual PPARalpha/gamma agonists. ChemMedChem (2009) 0.83
From astemizole to a novel hit series of small-molecule somatostatin 5 receptor antagonists via GPCR affinity profiling. J Med Chem (2007) 0.83
Identification of an N-oxide pyridine GW4064 analog as a potent FXR agonist. Bioorg Med Chem Lett (2009) 0.82
Injection of recombinant adenovirus for delivery of genetically encoded calcium indicators into astrocytes of the cerebellar cortex. Cold Spring Harb Protoc (2011) 0.82
Dose-dependent antithrombotic activity of an orally active tissue factor/factor VIIa inhibitor without concomitant enhancement of bleeding propensity. Bioorg Med Chem (2006) 0.82
Halogen bonding at the active sites of human cathepsin L and MEK1 kinase: efficient interactions in different environments. ChemMedChem (2011) 0.82
Synthesis and biological evaluation of fenobam analogs as mGlu5 receptor antagonists. Bioorg Med Chem Lett (2006) 0.81
Optical pH detection within a protein crystal. J Phys Chem B (2012) 0.81
Degradation of aromatics and chloroaromatics by Pseudomonas sp. strain B13: purification and characterization of 3-oxoadipate:succinyl-coenzyme A (CoA) transferase and 3-oxoadipyl-CoA thiolase. J Bacteriol (2002) 0.81
A new DNA gyrase inhibitor subclass of the cyclothialidine family based on a bicyclic dilactam-lactone scaffold. Synthesis and antibacterial properties. J Med Chem (2011) 0.80
Torsion angle preferences in druglike chemical space: a comprehensive guide. J Med Chem (2013) 0.80
Discovery of a factor Xa inhibitor (3R,4R)-1-(2,2-difluoro-ethyl)-pyrrolidine-3,4-dicarboxylic acid 3-[(5-chloro-pyridin-2-yl)-amide] 4-[[2-fluoro-4-(2-oxo-2H-pyridin-1-yl)-phenyl]-amide] as a clinical candidate. Bioorg Med Chem Lett (2010) 0.80
New Insights on the mechanism of PPAR-targeted drugs. ChemMedChem (2010) 0.80
Aryl- and heteroaryl-substituted aminobenzo[a]quinolizines as dipeptidyl peptidase IV inhibitors. Bioorg Med Chem Lett (2009) 0.80
Allosteric FBPase inhibitors gain 10(5) times in potency when simultaneously binding two neighboring AMP sites. Bioorg Med Chem Lett (2008) 0.79
The Serine Protease Autotransporter Pic Modulates Citrobacter rodentium Pathogenesis and Its Innate Recognition by the Host. Infect Immun (2015) 0.79
Design of libraries targeting protein-protein interfaces. ChemMedChem (2013) 0.79
Insights into the mode of action of benzyl isothiocyanate on Campylobacter jejuni. Appl Environ Microbiol (2013) 0.79
Selective and orally bioavailable phenylglycine tissue factor/factor VIIa inhibitors. Bioorg Med Chem Lett (2005) 0.78
Ensemble methods for classification in cheminformatics. J Chem Inf Comput Sci (2004) 0.78
The environment of amide groups in protein-ligand complexes: H-bonds and beyond. J Mol Model (2005) 0.78
Synthesis and evaluation of anilinohexafluoroisopropanols as activators/modulators of LXRalpha and beta. Bioorg Med Chem Lett (2006) 0.77
Mutagenesis and molecular modeling of the orthosteric binding site of the mGlu2 receptor determining interactions of the group II receptor antagonist (3)H-HYDIA. ChemMedChem (2009) 0.77
3-Amino-pyrazolo[3,4-d]pyrimidines as p38α kinase inhibitors: design and development to a highly selective lead. Bioorg Med Chem Lett (2011) 0.77
Sulfonylureido thiazoles as fructose-1,6-bisphosphatase inhibitors for the treatment of type-2 diabetes. Bioorg Med Chem Lett (2009) 0.76
Preferential loading of bergmann glia with synthetic acetoxymethyl calcium dyes. Cold Spring Harb Protoc (2011) 0.76
Orally active aminopyridines as inhibitors of tetrameric fructose-1,6-bisphosphatase. Bioorg Med Chem Lett (2011) 0.76
Computational medicinal chemistry. J Med Chem (2010) 0.75
Molecular layer interneurons relay cerebellar cortical activity to Bergmann glial cells. J Neurosci (2007) 0.75
Synthesis of annulated pyridines as inhibitors of aldosterone synthase (CYP11B2). Org Biomol Chem (2016) 0.75
Mechanistic insights into oxidosqualene cyclizations through homology modeling. J Comput Chem (2003) 0.75
Cerebellar craniotomy for in vivo calcium imaging of astrocytes. Cold Spring Harb Protoc (2011) 0.75
Prediction of UV and ESI-MS signal intensities. J Chem Inf Model (2005) 0.75
Development of amino-pyrimidine inhibitors of c-Jun N-terminal kinase (JNK): kinase profiling guided optimization of a 1,2,3-benzotriazole lead. Bioorg Med Chem Lett (2012) 0.75
Rhenium and technetium complexes with tridentate N-[(N'',N''-dialkylamino)(thiocarbonyl)]-N'-substituted benzamidine ligands. Inorg Chem (2008) 0.75