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High-performance drug discovery: computational screening by combining docking and molecular dynamics simulations. PLoS Comput Biol (2009) 1.18

Application of a novel in silico high-throughput screen to identify selective inhibitors for protein-protein interactions. Bioorg Med Chem Lett (2010) 0.98

TSCC: Two-Stage Combinatorial Clustering for virtual screening using protein-ligand interactions and physicochemical features. BMC Genomics (2010) 0.79

Significance and biological importance of pyrimidine in the microbial world. Int J Med Chem (2014) 0.75

Discovery of Potent and Selective Leads against Toxoplasma gondii Dihydrofolate Reductase via Structure-Based Design. ACS Med Chem Lett (2016) 0.75

An efficient computational method for calculating ligand binding affinities. PLoS One (2012) 0.75

A medicinal chemist's guide to molecular interactions. J Med Chem (2010) 3.39

Fluorine in medicinal chemistry. Chembiochem (2004) 3.25

Small molecule conformational preferences derived from crystal structure data. A medicinal chemistry focused analysis. J Chem Inf Model (2008) 2.04

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

Selective GlyT1 inhibitors: discovery of [4-(3-fluoro-5-trifluoromethylpyridin-2-yl)piperazin-1-yl][5-methanesulfonyl-2-((S)-2,2,2-trifluoro-1-methylethoxy)phenyl]methanone (RG1678), a promising novel medicine to treat schizophrenia. J Med Chem (2010) 1.33

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

In vitro and in vivo antibacterial evaluation of cadazolid, a new antibiotic for treatment of Clostridium difficile infections. Antimicrob Agents Chemother (2013) 1.17

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

Design, synthesis, and characterization of novel tetrahydropyran-based bacterial topoisomerase inhibitors with potent anti-gram-positive activity. J Med Chem (2013) 1.05

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

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

Oxidosqualene cyclase second-sphere residues profoundly influence the product profile. Chembiochem (2004) 0.91

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

Phenotypic screening of a targeted mutant library reveals Campylobacter jejuni defenses against oxidative stress. Infect Immun (2014) 0.85

Structural, kinetic, and thermodynamic analysis of the binding of the 40 kDa PEG-interferon-alpha2a and its individual positional isomers to the extracellular domain of the receptor IFNAR2. Bioconjug Chem (2005) 0.84

CONFECT: conformations from an expert collection of torsion patterns. ChemMedChem (2013) 0.84

From astemizole to a novel hit series of small-molecule somatostatin 5 receptor antagonists via GPCR affinity profiling. J Med Chem (2007) 0.83

Potent algicides based on the cyanobacterial alkaloid nostocarboline. Org Lett (2006) 0.83

Discovery of benzoylisoindolines as a novel class of potent, selective and orally active GlyT1 inhibitors. Bioorg Med Chem Lett (2010) 0.82

Novel ketolide antibiotics with a fused five-membered lactone ring--synthesis, physicochemical and antimicrobial properties. Bioorg Med Chem (2004) 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

Structure-guided design, synthesis and biological evaluation of novel DNA ligase inhibitors with in vitro and in vivo anti-staphylococcal activity. Bioorg Med Chem Lett (2012) 0.81

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

Novel tetrahydropyran-based bacterial topoisomerase inhibitors with potent anti-gram positive activity and improved safety profile. J Med Chem (2014) 0.79

Design of libraries targeting protein-protein interfaces. ChemMedChem (2013) 0.79

The Serine Protease Autotransporter Pic Modulates Citrobacter rodentium Pathogenesis and Its Innate Recognition by the Host. Infect Immun (2015) 0.79

Insights into the mode of action of benzyl isothiocyanate on Campylobacter jejuni. Appl Environ Microbiol (2013) 0.79

The environment of amide groups in protein-ligand complexes: H-bonds and beyond. J Mol Model (2005) 0.78

Ensemble methods for classification in cheminformatics. J Chem Inf Comput Sci (2004) 0.78

Selective and orally bioavailable phenylglycine tissue factor/factor VIIa inhibitors. Bioorg Med Chem Lett (2005) 0.78

Usefulness of Austroads' fitness-to-drive guidelines: lessons from the Gillett case. Med J Aust (2009) 0.78

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

Discovery of 6-(2,4-difluorophenoxy)-2-[3-hydroxy-1-(2-hydroxyethyl)propylamino]-8-methyl-8H-pyrido[2,3-d]pyrimidin-7-one (pamapimod) and 6-(2,4-difluorophenoxy)-8-methyl-2-(tetrahydro-2H-pyran-4-ylamino)pyrido[2,3-d]pyrimidin-7(8H)-one (R1487) as orally bioavailable and highly selective inhibitors of p38α mitogen-activated protein kinase. J Med Chem (2011) 0.76

Computational medicinal chemistry. J Med Chem (2010) 0.75

Is it ethical for medical practitioners to prescribe alternative and complementary treatments that may lack an evidence base? Med J Aust (2011) 0.75

Warnings cut road trauma, but at a cost. Med J Aust (2012) 0.75

Reg. v. Dr. Leonard Arthur: a "post mortem" analysis. Med J Aust (1982) 0.75

Biomimetic total synthesis and antimicrobial evaluation of anachelin H. J Org Chem (2007) 0.75

Prediction of UV and ESI-MS signal intensities. J Chem Inf Model (2005) 0.75

Medical indemnity. Med J Aust (2002) 0.75

Mechanistic insights into oxidosqualene cyclizations through homology modeling. J Comput Chem (2003) 0.75

Pathogenic bacteria: how to get them back into the line of fire? Curr Opin Investig Drugs (2005) 0.75