Published in J Comput Aided Mol Des on May 01, 2004
Comparison of structure fingerprint and molecular interaction field based methods in explaining biological similarity of small molecules in cell-based screens. J Comput Aided Mol Des (2008) 0.80
4-aroylpiperidines and 4-(α-hydroxyphenyl)piperidines as selective sigma-1 receptor ligands: synthesis, preliminary pharmacological evaluation and computational studies. Chem Cent J (2016) 0.75
Nitrile analogs of meperidine as high affinity and selective sigma-1 receptor ligands. Eur J Med Chem (2007) 0.75
Computational approaches to identifying and characterizing protein binding sites for ligand design. J Mol Recognit (2010) 1.40
Tautomer enumeration and stability prediction for virtual screening on large chemical databases. J Chem Inf Model (2009) 1.39
Central nicotinic receptors: structure, function, ligands, and therapeutic potential. ChemMedChem (2007) 1.36
Predicting drug metabolism: a site of metabolism prediction tool applied to the cytochrome P450 2C9. J Med Chem (2003) 1.35
Insight into 2-phenylpyrazolo[1,5-a]pyrimidin-3-yl acetamides as peripheral benzodiazepine receptor ligands: synthesis, biological evaluation and 3D-QSAR investigation. Bioorg Med Chem (2005) 1.26
A common reference framework for analyzing/comparing proteins and ligands. Fingerprints for Ligands and Proteins (FLAP): theory and application. J Chem Inf Model (2007) 1.24
New and original pKa prediction method using grid molecular interaction fields. J Chem Inf Model (2007) 1.17
A novel approach for predicting P-glycoprotein (ABCB1) inhibition using molecular interaction fields. J Med Chem (2011) 1.17
Hydrogen bonding interactions of covalently bonded fluorine atoms: from crystallographic data to a new angular function in the GRID force field. J Med Chem (2004) 1.11
Small molecule inhibitors of influenza A and B viruses that act by disrupting subunit interactions of the viral polymerase. Proc Natl Acad Sci U S A (2012) 1.00
Small molecule inhibitors of histone arginine methyltransferases: homology modeling, molecular docking, binding mode analysis, and biological evaluations. J Med Chem (2007) 0.95
Structural differences of matrix metalloproteinases with potential implications for inhibitor selectivity examined by the GRID/CPCA approach. J Med Chem (2002) 0.95
Pharmacophore, drug metabolism, and pharmacokinetics models on non-peptide AT1, AT2, and AT1/AT2 angiotensin II receptor antagonists. J Med Chem (2005) 0.94
High-throughput virtual screening of proteins using GRID molecular interaction fields. J Chem Inf Model (2010) 0.93
Improving the prediction of the brain disposition for orally administered drugs using BDDCS. Adv Drug Deliv Rev (2011) 0.92
GRID-based three-dimensional pharmacophores I: FLAPpharm, a novel approach for pharmacophore elucidation. J Chem Inf Model (2012) 0.91
Transporter-mediated Efflux Influences CNS Side Effects: ABCB1, from Antitarget to Target. Mol Inform (2010) 0.90
Extending pKa prediction accuracy: high-throughput pKa measurements to understand pKa modulation of new chemical series. Eur J Med Chem (2010) 0.89
Targeting the conformational transitions of MDM2 and MDMX: insights into dissimilarities and similarities of p53 recognition. J Chem Inf Model (2008) 0.89
BDDCS class prediction for new molecular entities. Mol Pharm (2012) 0.89
The challenges of in silico contributions to drug metabolism in lead optimization. Expert Opin Drug Metab Toxicol (2010) 0.86
Calcium channel antagonists discovered by a multidisciplinary approach. J Med Chem (2006) 0.85
Modeling phospholipidosis induction: reliability and warnings. J Chem Inf Model (2013) 0.84
Exposition and reactivity optimization to predict sites of metabolism in chemicals. Drug Discov Today Technol (2013) 0.83
Inhibitor of ovarian cancer cells growth by virtual screening: a new thiazole derivative targeting human thymidylate synthase. J Med Chem (2012) 0.83
Analysis of hepatitis C virus hypervariable region 1 sequence from cryoglobulinemic patients and associated controls. J Virol (2007) 0.83
A pharmacophore hypothesis for P-glycoprotein substrate recognition using GRIND-based 3D-QSAR. J Med Chem (2005) 0.82
Molecular fields in drug discovery: getting old or reaching maturity? Drug Discov Today (2009) 0.82
Optimization of small-molecule inhibitors of influenza virus polymerase: from thiophene-3-carboxamide to polyamido scaffolds. J Med Chem (2014) 0.82
Surface descriptors for protein-ligand affinity prediction. J Med Chem (2003) 0.82
Discovery of novel inhibitors of the NorA multidrug transporter of Staphylococcus aureus. J Med Chem (2010) 0.82
GRID-based three-dimensional pharmacophores II: PharmBench, a benchmark data set for evaluating pharmacophore elucidation methods. J Chem Inf Model (2012) 0.81
Ligand-based virtual screening and ADME-tox guided approach to identify triazolo-quinoxalines as folate cycle inhibitors. Bioorg Med Chem (2010) 0.81
Insights into the conformational switching mechanism of the human vascular endothelial growth factor receptor type 2 kinase domain. J Chem Inf Model (2012) 0.81
Structural investigation of cycloheptathiophene-3-carboxamide derivatives targeting influenza virus polymerase assembly. J Med Chem (2013) 0.81
Molecular interaction fields and 3D-QSAR studies of p53-MDM2 inhibitors suggest additional features of ligand-target interaction. J Chem Inf Model (2010) 0.81
Enhancement of viniferin production in Vitis vinifera L. cv. Alphonse Lavallée Cell suspensions by low-energy ultrasound alone and in combination with methyl jasmonate. J Agric Food Chem (2012) 0.81
Predicting human serum albumin affinity of interleukin-8 (CXCL8) inhibitors by 3D-QSPR approach. J Med Chem (2005) 0.80
On the catalytic role of the active site residue E121 of E. coli L-aspartate oxidase. Biochimie (2010) 0.80
Novel 3-aroylpyrazolo[5,1-c][1,2,4]benzotriazine 5-oxides 8-substituted, ligands at GABAA/benzodiazepine receptor complex: synthesis, pharmacological and molecular modeling studies. Bioorg Med Chem (2008) 0.79
Predicting protein pK(a) by environment similarity. Proteins (2009) 0.79
Absolute configuration and biological profile of two thiazinooxadiazol-3-ones with L-type calcium channel activity: a study of the structural effects. Org Biomol Chem (2012) 0.79
Predictive models for hERG potassium channel blockers. Bioorg Med Chem Lett (2005) 0.79
Some considerations on the predictions of pharmacokinetic alterations in subjects with liver disease. Expert Opin Drug Metab Toxicol (2014) 0.78
Total syntheses of casuarine and its 6-O-alpha-glucoside: complementary inhibition towards glycoside hydrolases of the GH31 and GH37 families. Chemistry (2009) 0.78
Design of novel nicotinic ligands through 3D database searching. Bioorg Med Chem (2005) 0.78
Discovery of novel and cardioselective diltiazem-like calcium channel blockers via virtual screening. J Med Chem (2008) 0.78
Insights into docking and scoring neuronal alpha4beta2 nicotinic receptor agonists using molecular dynamics simulations and QM/MM calculations. J Comput Chem (2009) 0.77
Tuning the activity of Zn(II) complexes in DNA cleavage: clues for design of new efficient metallo-hydrolases. Inorg Chem (2008) 0.77
Decoding the Structural Basis For Carbapenem Hydrolysis By Class A β-lactamases: Fishing For A Pharmacophore. Curr Drug Targets (2016) 0.77
Searching for a reliable orientation of ligands in their binding site: comparison between a structure-based (Glide) and a ligand-based (FIGO) approach in the case study of PDE4 inhibitors. J Med Chem (2005) 0.77
Metabolism of JWH-015, JWH-098, JWH-251, and JWH-307 in silico and in vitro: a pilot study for the detection of unknown synthetic cannabinoids metabolites. Anal Bioanal Chem (2014) 0.77
BioGPS: navigating biological space to predict polypharmacology, off-targeting, and selectivity. Proteins (2015) 0.77
Isozyme-specific ligands for O-acetylserine sulfhydrylase, a novel antibiotic target. PLoS One (2013) 0.77
GRIND/ALMOND investigations on CysLT1 receptor antagonists of the quinolinyl(bridged)aryl type. Bioorg Med Chem (2004) 0.76
Modeling and biological investigations of an unusual behavior of novel synthesized acridine-based polyamine ligands in the binding of double helix and G-quadruplex DNA. ChemMedChem (2010) 0.76
Human cytomegalovirus inhibitor AL18 also possesses activity against influenza A and B viruses. Antimicrob Agents Chemother (2012) 0.76
Targeting cystalysin, a virulence factor of treponema denticola-supported periodontitis. ChemMedChem (2014) 0.76
A new class of selective myocardial calcium channel modulators. 2. Role of the acetal chain in oxadiazol-3-one derivatives. J Med Chem (2005) 0.76
Synthesis, SAR and in vitro evaluation of new cyclic Arg-Gly-Asp pseudopentapeptides containing a s-cis peptide bond as integrin alphavbeta3 and alphavbeta5 ligands. Bioorg Med Chem (2008) 0.76
Field interaction and geometrical overlap: a new simplex and experimental design based computational procedure for superposing small ligand molecules. J Med Chem (2003) 0.76
GBR compounds and mepyramines as cocaine abuse therapeutics: chemometric studies on selectivity using grid independent descriptors (GRIND). J Med Chem (2002) 0.76
Stereoselective behavior of the functional diltiazem analogue 1-[(4-chlorophenyl)sulfonyl]-2-(2-thienyl)pyrrolidine, a new L-type calcium channel blocker. J Med Chem (2009) 0.76
An innovative application of the "flexible" GRID/PCA computational method: study of differences in selectivity between PGAs from Escherichia coli and a Providentia rettgeri mutant. Biotechnol Prog (2004) 0.75
Conformer- and alignment-independent model for predicting structurally diverse competitive CYP2C9 inhibitors. J Med Chem (2004) 0.75
Metabolites: structure determination and prediction. Drug Discov Today Technol (2013) 0.75
New 3-, 8-disubstituted pyrazolo[5,1-c][1,2,4]benzotriazines useful for studying the interaction with the HBp-3 area (hydrogen bond point area) in the benzodiazepine site on the γ-aminobutyric acid type A (GABAA) receptor. Bioorg Med Chem (2011) 0.75
Lipostar, a comprehensive platform-neutral cheminformatics tool for lipidomics. Anal Chem (2017) 0.75
Synthesis and benzodiazepine receptor affinity of pyrazolo[1,5-a]pyrimidine derivatives. 3. New 6-(3-thienyl) series as alpha 1 selective ligands. J Med Chem (2003) 0.75
Interaction of DDSDEEN peptide with N-CAM protein. Possible mechanism enhancing neuronal differentiation. Peptides (2008) 0.75
L-Type calcium channel blockers: from diltiazem to 1,2,4-oxadiazol-5-ones via thiazinooxadiazol-3-one derivatives. J Med Chem (2009) 0.75
Chemometric studies on the bactericidal activity of quinolones via an extended VolSurf approach. J Med Chem (2004) 0.75
Rigid analogs of DMPP as probes for the nicotinic receptors. Farmaco (2005) 0.75
LC/MS lipid profiling from human serum: a new method for global lipid extraction. Anal Bioanal Chem (2014) 0.75
Design and solid phase synthesis of new DOTA conjugated (+)-biotin dimers planned to develop molecular weight-tuned avidin oligomers. Org Biomol Chem (2015) 0.75