Published in J Chem Inf Model on March 01, 2009
Open Babel: An open chemical toolbox. J Cheminform (2011) 11.12
How large is the metabolome? A critical analysis of data exchange practices in chemistry. PLoS One (2009) 1.73
Mining chemical information from open patents. J Cheminform (2011) 1.21
SCRIPDB: a portal for easy access to syntheses, chemicals and reactions in patents. Nucleic Acids Res (2011) 1.02
Expanding opportunities for mining bioactive chemistry from patents. Drug Discov Today Technol (2015) 1.00
Machines first, humans second: on the importance of algorithmic interpretation of open chemistry data. J Cheminform (2015) 0.94
S2RSLDB: a comprehensive manually curated, internet-accessible database of the sigma-2 receptor selective ligands. J Cheminform (2017) 0.92
Tunable machine vision-based strategy for automated annotation of chemical databases. J Chem Inf Model (2009) 0.89
ParaPep: a web resource for experimentally validated antiparasitic peptide sequences and their structures. Database (Oxford) (2014) 0.89
Extracting and connecting chemical structures from text sources using chemicalize.org. J Cheminform (2013) 0.87
The ChEMBL database in 2017. Nucleic Acids Res (2016) 0.86
Software and resources for computational medicinal chemistry. Future Med Chem (2011) 0.84
Inhibitors for the hepatitis C virus RNA polymerase explored by SAR with advanced machine learning methods. Bioorg Med Chem (2013) 0.82
SANCDB: a South African natural compound database. J Cheminform (2015) 0.80
Making SharePoint® Chemically Aware™. J Cheminform (2012) 0.79
Open source molecular modeling. J Mol Graph Model (2016) 0.77
ChemEx: information extraction system for chemical data curation. BMC Bioinformatics (2012) 0.76
Many InChIs and quite some feat. J Comput Aided Mol Des (2015) 0.75
Current Challenges in Development of a Database of Three-Dimensional Chemical Structures. Front Bioeng Biotechnol (2015) 0.75
Silver threads. J Comput Aided Mol Des (2011) 0.75
Internet resources integrating many small-molecule databases. SAR QSAR Environ Res (2008) 2.74
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
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
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
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
Identification of inhibitors to papillomavirus type 16 E6 protein based on three-dimensional structures of interacting proteins. Antiviral Res (2006) 1.02
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
Azido-containing aryl beta-diketo acid HIV-1 integrase inhibitors. Bioorg Med Chem Lett (2003) 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
Using conformationally locked nucleosides to calibrate the anomeric effect: Implications for glycosyl bond stability. Tetrahedron (2010) 0.89
Differential binding modes of diacylglycerol (DAG) and DAG lactones to protein kinase C (PK-C). J Med Chem (2003) 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
Virtual screening application of a model of full-length HIV-1 integrase complexed with viral DNA. Bioorg Med Chem Lett (2007) 0.83
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
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
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
Design and synthesis of conformationally constrained Grb2 SH2 domain binding peptides employing alpha-methylphenylalanyl based phosphotyrosyl mimetics. J Med Chem (2005) 0.81
Prosit, an online service to calculate pseudorotational parameters of nucleosides and nucleotides. Nucleosides Nucleotides Nucleic Acids (2005) 0.80
Inhibitors of human tyrosyl-DNA phospodiesterase (hTdp1) developed by virtual screening using ligand-based pharmacophores. Bioorg Med Chem (2009) 0.80
Comprehensive structural studies of 2',3'-difluorinated nucleosides: comparison of theory, solution, and solid state. J Am Chem Soc (2008) 0.79
Enumeration of ring-chain tautomers based on SMIRKS rules. J Chem Inf Model (2014) 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
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
Small nonphosphorylated Grb2-SH2 domain antagonists evaluated by surface plasmon resonance technology. Biopolymers (2005) 0.77
Computer tools in the discovery of HIV-1 integrase inhibitors. Future Med Chem (2010) 0.77
Discovery of a novel hybrid from finasteride and epristeride as 5α-reductase inhibitor. Bioorg Med Chem Lett (2010) 0.76
A new approach to radial basis function approximation and its application to QSAR. J Chem Inf Model (2014) 0.76
Identification of Shc Src homology 2 domain-binding peptoid-peptide hybrids. J Med Chem (2009) 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
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
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
Structure, stability, and NMR properties of lower fullerenes C38-C50 and azafullerene C44N6. J Phys Chem A (2005) 0.75