Published in J Chem Inf Model on September 09, 2014
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Tautomer enumeration and stability prediction for virtual screening on large chemical databases. J Chem Inf Model (2009) 1.39
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Tautomerism in drug discovery. J Comput Aided Mol Des (2010) 1.05
The impact of tautomer forms on pharmacophore-based virtual screening. J Chem Inf Model (2006) 1.03
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CHMIS-C: a comprehensive herbal medicine information system for cancer. J Med Chem (2005) 0.89
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Advanced exact structure searching in large databases of chemical compounds. J Chem Inf Comput Sci (2003) 0.88
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The spectrophysics of warfarin: implications for protein binding. J Phys Chem B (2007) 0.85
Synthesis and ring-chain-ring tautomerism of bisoxazolidines, thiazolidinyloxazolidines, and spirothiazolidines. J Org Chem (2011) 0.85
Tautomerism in chemical information management systems. J Comput Aided Mol Des (2010) 0.83
Warfarin: history, tautomerism and activity. J Comput Aided Mol Des (2010) 0.80
Ring-chain tautomerism in solid-phase erythromycin A: evidence by solid-state NMR. Solid State Nucl Magn Reson (2003) 0.79
Substituent effects on the ring-chain tautomerism of some 1,3-oxazolidine derivatives. Rapid Commun Mass Spectrom (2008) 0.78
The ring-chain tautomeric equilibria of selenium macrocyclic compounds: the isolation of the ring tautomer. Dalton Trans (2012) 0.78
Solvent-catalyzed ring-chain-ring tautomerization in axially chiral compounds. Chemistry (2012) 0.78
Chemical structure indexing of toxicity data on the internet: moving toward a flat world. Curr Opin Drug Discov Devel (2006) 2.31
Enhanced CACTVS browser of the Open NCI Database. J Chem Inf Comput Sci (2002) 2.07
Polo-box domain: a versatile mediator of polo-like kinase function. Cell Mol Life Sci (2010) 1.85
Structural and functional analyses of minimal phosphopeptides targeting the polo-box domain of polo-like kinase 1. Nat Struct Mol Biol (2009) 1.84
Optical structure recognition software to recover chemical information: OSRA, an open source solution. J Chem Inf Model (2009) 1.81
Experimental and structural evidence that herpes 1 kinase and cellular DNA polymerase(s) discriminate on the basis of sugar pucker. J Am Chem Soc (2004) 1.23
Metal-dependent inhibition of HIV-1 integrase by beta-diketo acids and resistance of the soluble double-mutant (F185K/C280S). Mol Pharmacol (2003) 1.22
PASS biological activity spectrum predictions in the enhanced open NCI database browser. J Chem Inf Comput Sci (2003) 1.19
Comparison of nine programs predicting pK(a) values of pharmaceutical substances. J Chem Inf Model (2009) 1.19
Mapping between databases of compounds and protein targets. Methods Mol Biol (2012) 1.09
Application of azide-alkyne cycloaddition 'click chemistry' for the synthesis of Grb2 SH2 domain-binding macrocycles. Bioorg Med Chem Lett (2006) 1.06
Total synthesis and biological evaluation of largazole and derivatives with promising selectivity for cancers cells. Org Lett (2010) 1.04
Authentic HIV-1 integrase inhibitors. Future Med Chem (2010) 1.04
Model of full-length HIV-1 integrase complexed with viral DNA as template for anti-HIV drug design. J Comput Aided Mol Des (2005) 1.02
Identification of inhibitors to papillomavirus type 16 E6 protein based on three-dimensional structures of interacting proteins. Antiviral Res (2006) 1.02
Azido-containing aryl beta-diketo acid HIV-1 integrase inhibitors. Bioorg Med Chem Lett (2003) 1.02
PROSIT: pseudo-rotational online service and interactive tool, applied to a conformational survey of nucleosides and nucleotides. J Chem Inf Comput Sci (2004) 1.02
Exploring Potential Binding Modes of Small Drug-like Molecules to the Polo-Box Domain of Human Polo-like Kinase 1. ACS Med Chem Lett (2010) 0.98
Tautomerism in large databases. J Comput Aided Mol Des (2010) 0.97
Excitations, optical absorption spectra, and optical excitonic gaps of heterofullerenes. I. C60, C59N+, and C48N12: theory and experiment. J Chem Phys (2004) 0.96
Mass spectrometric analysis of the HIV-1 integrase-pyridoxal 5'-phosphate complex reveals a new binding site for a nucleotide inhibitor. J Biol Chem (2004) 0.94
Evaluation of macrocyclic Grb2 SH2 domain-binding peptide mimetics prepared by ring-closing metathesis of C-terminal allylglycines with an N-terminal beta-vinyl-substituted phosphotyrosyl mimetic. Bioorg Med Chem (2005) 0.94
Computational tools and resources for metabolism-related property predictions. 2. Application to prediction of half-life time in human liver microsomes. Future Med Chem (2012) 0.93
Metal-dependent inhibition of HIV-1 integrase. J Med Chem (2002) 0.92
Sculpting the bicyclo[3.1.0]hexane template of carbocyclic nucleosides to improve recognition by herpes thymidine kinase. J Am Chem Soc (2007) 0.92
Differential binding modes of diacylglycerol (DAG) and DAG lactones to protein kinase C (PK-C). J Med Chem (2003) 0.89
Using conformationally locked nucleosides to calibrate the anomeric effect: Implications for glycosyl bond stability. Tetrahedron (2010) 0.89
Directed discovery of agents targeting the Met tyrosine kinase domain by virtual screening. J Med Chem (2009) 0.89
PDB ligand conformational energies calculated quantum-mechanically. J Chem Inf Model (2012) 0.87
Importance of the fourth alpha-helix within the CAP homology domain of type II topoisomerase for DNA cleavage site recognition and quinolone action. Antimicrob Agents Chemother (2002) 0.86
Evidence that sequence homologous region in LRAT-like proteins possesses anti-proliferative activity and DNA binding properties: translational implications and mechanism of action. Carcinogenesis (2005) 0.85
Software and resources for computational medicinal chemistry. Future Med Chem (2011) 0.84
Conformationally constrained analogues of diacylglycerol (DAG). 23. Hydrophobic ligand-protein interactions versus ligand-lipid interactions of DAG-lactones with protein kinase C (PK-C). J Med Chem (2004) 0.83
Virtual screening application of a model of full-length HIV-1 integrase complexed with viral DNA. Bioorg Med Chem Lett (2007) 0.83
Inhibitors for the hepatitis C virus RNA polymerase explored by SAR with advanced machine learning methods. Bioorg Med Chem (2013) 0.82
Combining docking with pharmacophore filtering for improved virtual screening. J Cheminform (2009) 0.81
Design and synthesis of conformationally constrained Grb2 SH2 domain binding peptides employing alpha-methylphenylalanyl based phosphotyrosyl mimetics. J Med Chem (2005) 0.81
Utilization of a common pathway for the synthesis of high affinity macrocyclic Grb2 SH2 domain-binding peptide mimetics that differ in the configuration at one ring junction. Chem Biodivers (2005) 0.81
Computational tools and resources for metabolism-related property predictions. 1. Overview of publicly available (free and commercial) databases and software. Future Med Chem (2012) 0.81
Inhibitors of human tyrosyl-DNA phospodiesterase (hTdp1) developed by virtual screening using ligand-based pharmacophores. Bioorg Med Chem (2009) 0.80
Prosit, an online service to calculate pseudorotational parameters of nucleosides and nucleotides. Nucleosides Nucleotides Nucleic Acids (2005) 0.80
Comprehensive structural studies of 2',3'-difluorinated nucleosides: comparison of theory, solution, and solid state. J Am Chem Soc (2008) 0.79
QSAR modeling of imbalanced high-throughput screening data in PubChem. J Chem Inf Model (2014) 0.79
Discovery of thioether-bridged cyclic pentapeptides binding to Grb2-SH2 domain with high affinity. Bioorg Med Chem Lett (2009) 0.78
Acylsulfonamide-containing PTP1B inhibitors designed to mimic an enzyme-bound water of hydration. Bioorg Med Chem Lett (2003) 0.78
Tautomerism and magnesium chelation of HIV-1 integrase inhibitors: a theoretical study. ChemMedChem (2010) 0.78
Computer tools in the discovery of HIV-1 integrase inhibitors. Future Med Chem (2010) 0.77
Small nonphosphorylated Grb2-SH2 domain antagonists evaluated by surface plasmon resonance technology. Biopolymers (2005) 0.77
Synthesis and conformational analysis of a locked analogue of carbovir built on a bicyclo[3.1.0]hex-2-enyl template. Nucleosides Nucleotides Nucleic Acids (2003) 0.77
Identification of Shc Src homology 2 domain-binding peptoid-peptide hybrids. J Med Chem (2009) 0.76
A new approach to radial basis function approximation and its application to QSAR. J Chem Inf Model (2014) 0.76
Utilization of a nitrobenzoxadiazole (NBD) fluorophore in the design of a Grb2 SH2 domain-binding peptide mimetic. Bioorg Med Chem Lett (2005) 0.76
Discovery of a novel hybrid from finasteride and epristeride as 5α-reductase inhibitor. Bioorg Med Chem Lett (2010) 0.76
Structure, stability, and NMR properties of lower fullerenes C38-C50 and azafullerene C44N6. J Phys Chem A (2005) 0.75
Macrophilone A: Structure Elucidation, Total Synthesis, and Functional Evaluation of a Biologically Active Iminoquinone from the Marine Hydroid Macrorhynchia philippina. Org Lett (2017) 0.75
Examination of acylated 4-aminopiperidine-4-carboxylic acid residues in the phosphotyrosyl+1 position of Grb2 SH2 domain-binding tripeptides. J Med Chem (2007) 0.75