Published in Drug Discov Today Technol on January 01, 2013
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
Predicting drug metabolism: a site of metabolism prediction tool applied to the cytochrome P450 2C9. J Med Chem (2003) 1.35
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
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
BDDCS class prediction for new molecular entities. Mol Pharm (2012) 0.89
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
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
Inhibitor of ovarian cancer cells growth by virtual screening: a new thiazole derivative targeting human thymidylate synthase. J Med Chem (2012) 0.83
Exposition and reactivity optimization to predict sites of metabolism in chemicals. Drug Discov Today Technol (2013) 0.83
A pharmacophore hypothesis for P-glycoprotein substrate recognition using GRIND-based 3D-QSAR. J Med Chem (2005) 0.82
Surface descriptors for protein-ligand affinity prediction. J Med Chem (2003) 0.82
Optimization of small-molecule inhibitors of influenza virus polymerase: from thiophene-3-carboxamide to polyamido scaffolds. J Med Chem (2014) 0.82
Molecular fields in drug discovery: getting old or reaching maturity? Drug Discov Today (2009) 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
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
Structural investigation of cycloheptathiophene-3-carboxamide derivatives targeting influenza virus polymerase assembly. J Med Chem (2013) 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
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
Predictive models for hERG potassium channel blockers. Bioorg Med Chem Lett (2005) 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
Predicting protein pK(a) by environment similarity. Proteins (2009) 0.79
GRIND-derived pharmacophore model for a series of alpha-tropanyl derivative ligands of the sigma-2 receptor. J Comput Aided Mol Des (2004) 0.79
Discovery of novel and cardioselective diltiazem-like calcium channel blockers via virtual screening. J Med Chem (2008) 0.78
Some considerations on the predictions of pharmacokinetic alterations in subjects with liver disease. Expert Opin Drug Metab Toxicol (2014) 0.78
Isozyme-specific ligands for O-acetylserine sulfhydrylase, a novel antibiotic target. PLoS One (2013) 0.77
Decoding the Structural Basis For Carbapenem Hydrolysis By Class A β-lactamases: Fishing For A Pharmacophore. Curr Drug Targets (2016) 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
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
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
Targeting cystalysin, a virulence factor of treponema denticola-supported periodontitis. ChemMedChem (2014) 0.76
GRIND/ALMOND investigations on CysLT1 receptor antagonists of the quinolinyl(bridged)aryl type. Bioorg Med Chem (2004) 0.76
Human cytomegalovirus inhibitor AL18 also possesses activity against influenza A and B viruses. Antimicrob Agents Chemother (2012) 0.76
Conformer- and alignment-independent model for predicting structurally diverse competitive CYP2C9 inhibitors. J Med Chem (2004) 0.75
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
LC/MS lipid profiling from human serum: a new method for global lipid extraction. Anal Bioanal Chem (2014) 0.75
Interaction of DDSDEEN peptide with N-CAM protein. Possible mechanism enhancing neuronal differentiation. Peptides (2008) 0.75
Lipostar, a comprehensive platform-neutral cheminformatics tool for lipidomics. Anal Chem (2017) 0.75
Chemometric studies on the bactericidal activity of quinolones via an extended VolSurf approach. J Med Chem (2004) 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