Published in J Chem Inf Comput Sci on March 25, 2003
SwissBioisostere: a database of molecular replacements for ligand design. Nucleic Acids Res (2012) 0.98
High-quality and universal empirical atomic charges for chemoinformatics applications. J Cheminform (2015) 0.77
Identification of target-specific bioisosteric fragments from ligand-protein crystallographic data. J Comput Aided Mol Des (2006) 0.77
NEEMP: software for validation, accurate calculation and fast parameterization of EEM charges. J Cheminform (2016) 0.75
Comparison of topological descriptors for similarity-based virtual screening using multiple bioactive reference structures. Org Biomol Chem (2004) 1.79
Lead optimization using matched molecular pairs: inclusion of contextual information for enhanced prediction of HERG inhibition, solubility, and lipophilicity. J Chem Inf Model (2010) 1.68
Heuristics for similarity searching of chemical graphs using a maximum common edge subgraph algorithm. J Chem Inf Comput Sci (2002) 1.65
Maximum common subgraph isomorphism algorithms for the matching of chemical structures. J Comput Aided Mol Des (2002) 1.65
The experimental uncertainty of heterogeneous public K(i) data. J Med Chem (2012) 1.62
Leave-cluster-out cross-validation is appropriate for scoring functions derived from diverse protein data sets. J Chem Inf Model (2010) 1.61
Comparability of mixed IC₅₀ data - a statistical analysis. PLoS One (2013) 1.60
Analysis and display of the size dependence of chemical similarity coefficients. J Chem Inf Comput Sci (2003) 1.42
Bibliometric analysis of Chinese research on cyclization, MALDI-TOF, and antibiotics. J Chem Inf Model (2010) 1.39
GALAHAD: 1. pharmacophore identification by hypermolecular alignment of ligands in 3D. J Comput Aided Mol Des (2006) 1.36
Comparison of fingerprint-based methods for virtual screening using multiple bioactive reference structures. J Chem Inf Comput Sci (2004) 1.35
Sequence-dependent DNA structure: a database of octamer structural parameters. J Mol Biol (2003) 1.33
Searching for patterns of amino acids in 3D protein structures. J Chem Inf Comput Sci (2003) 1.28
Representing clusters using a maximum common edge substructure algorithm applied to reduced graphs and molecular graphs. J Chem Inf Model (2007) 1.27
Representation, searching and discovery of patterns of bases in complex RNA structures. J Comput Aided Mol Des (2003) 1.27
New methods for ligand-based virtual screening: use of data fusion and machine learning to enhance the effectiveness of similarity searching. J Chem Inf Model (2006) 1.24
Similarity coefficients for binary chemoinformatics data: overview and extended comparison using simulated and real data sets. J Chem Inf Model (2012) 1.19
Enhancing the effectiveness of virtual screening by fusing nearest neighbor lists: a comparison of similarity coefficients. J Chem Inf Comput Sci (2004) 1.17
Similarity searching using reduced graphs. J Chem Inf Comput Sci (2003) 1.12
Insight into the mechanism of inactivation and pH sensitivity in potassium channels from molecular dynamics simulations. Biochemistry (2008) 1.10
Drug block of the hERG potassium channel: insight from modeling. Proteins (2007) 1.09
Evaluation of machine-learning methods for ligand-based virtual screening. J Comput Aided Mol Des (2007) 1.03
Evaluation of similarity measures for searching the dictionary of natural products database. J Chem Inf Comput Sci (2003) 1.01
Designing focused libraries using MoSELECT. J Mol Graph Model (2002) 0.99
Effectiveness of graph-based and fingerprint-based similarity measures for virtual screening of 2D chemical structure databases. J Comput Aided Mol Des (2002) 0.98
Comparison of chemical clustering methods using graph- and fingerprint-based similarity measures. J Mol Graph Model (2003) 0.98
The Journal of Chemical Documentation and the Journal of Chemical Information and Computer Sciences: publication and citation statistics. J Chem Inf Model (2010) 0.95
Matched molecular pair analysis: significance and the impact of experimental uncertainty. J Med Chem (2014) 0.95
Combination of fingerprint-based similarity coefficients using data fusion. J Chem Inf Comput Sci (2003) 0.93
Ligand-based virtual screening using Bayesian networks. J Chem Inf Model (2010) 0.92
Knowledge-based interaction fingerprint scoring: a simple method for improving the effectiveness of fast scoring functions. J Chem Inf Model (2006) 0.92
Enhancing the effectiveness of similarity-based virtual screening using nearest-neighbor information. J Med Chem (2005) 0.90
Clustering files of chemical structures using the Székely-Rizzo generalization of Ward's method. J Mol Graph Model (2009) 0.90
Effectiveness of 2D fingerprints for scaffold hopping. Future Med Chem (2011) 0.89
Analysis of data fusion methods in virtual screening: similarity and group fusion. J Chem Inf Model (2006) 0.89
Combinatorial library design using a multiobjective genetic algorithm. J Chem Inf Comput Sci (2002) 0.89
Use of graph theory to identify patterns of deprivation and high morbidity and mortality in public health data sets. J Am Med Inform Assoc (2005) 0.88
Combining multiple classifications of chemical structures using consensus clustering. Bioorg Med Chem (2012) 0.88
A fourier fingerprint-based method for protein surface representation. J Chem Inf Model (2005) 0.87
Assessment of additive/nonadditive effects in structure-activity relationships: implications for iterative drug design. J Med Chem (2008) 0.87
Clustering files of chemical structures using the fuzzy k-means clustering method. J Chem Inf Comput Sci (2004) 0.87
Novel base triples in RNA structures revealed by graph theoretical searching methods. BMC Bioinformatics (2011) 0.86
Comparison of ranking methods for virtual screening in lead-discovery programs. J Chem Inf Comput Sci (2003) 0.86
Scaffold hopping using clique detection applied to reduced graphs. J Chem Inf Model (2006) 0.86
A structural similarity analysis of double-helical DNA. J Mol Biol (2004) 0.85
SPRITE and ASSAM: web servers for side chain 3D-motif searching in protein structures. Nucleic Acids Res (2012) 0.85
Analysis and use of fragment-occurrence data in similarity-based virtual screening. J Comput Aided Mol Des (2009) 0.84
Avoidance of the Ames test liability for aryl-amines via computation. Bioorg Med Chem (2011) 0.84
Development of isoform selective PI3-kinase inhibitors as pharmacological tools for elucidating the PI3K pathway. Bioorg Med Chem Lett (2012) 0.83
Virtual screening using binary kernel discrimination: analysis of pesticide data. J Chem Inf Model (2006) 0.83
Analysis of data fusion methods in virtual screening: theoretical model. J Chem Inf Model (2006) 0.83
Genomic data analysis using DNA structure: an analysis of conserved nongenic sequences and ultraconserved elements. J Chem Inf Model (2006) 0.82
Global free energy scoring functions based on distance-dependent atom-type pair descriptors. J Chem Inf Model (2011) 0.82
GAPDOCK: a Genetic Algorithm Approach to Protein Docking in CAPRI round 1. Proteins (2003) 0.81
Structure and singly occupied molecular orbital analysis of anionic tautomers of guanine. J Comput Chem (2008) 0.81
Alignment of three-dimensional molecules using an image recognition algorithm. J Mol Graph Model (2004) 0.81
Atomic multipoles: electrostatic potential fit, local reference axis systems, and conformational dependence. J Comput Chem (2012) 0.81
NASSAM: a server to search for and annotate tertiary interactions and motifs in three-dimensional structures of complex RNA molecules. Nucleic Acids Res (2012) 0.81
Evaluation of a Bayesian inference network for ligand-based virtual screening. J Cheminform (2009) 0.81
Measuring the spatial accuracy of the spatial scan statistic. Spat Spatiotemporal Epidemiol (2011) 0.80
IMAAAGINE: a webserver for searching hypothetical 3D amino acid side chain arrangements in the Protein Data Bank. Nucleic Acids Res (2013) 0.80
CLIP: similarity searching of 3D databases using clique detection. J Chem Inf Comput Sci (2003) 0.79
Multiple search methods for similarity-based virtual screening: analysis of search overlap and precision. J Cheminform (2011) 0.79
Three descriptor model sets a high standard for the CSAR-NRC HiQ benchmark. J Chem Inf Model (2011) 0.78
Synthesis and evaluation of two series of 4'-aza-carbocyclic nucleosides as adenosine A2A receptor agonists. Bioorg Med Chem Lett (2009) 0.78
Virtual screening using binary kernel discrimination: effect of noisy training data and the optimization of performance. J Chem Inf Model (2006) 0.78
Deriving static atomic multipoles from the electrostatic potential. J Chem Inf Model (2013) 0.78
Similarity searching in databases of flexible 3D structures using smoothed bounded distance matrices. J Chem Inf Comput Sci (2003) 0.77
Analysis of neighborhood behavior in lead optimization and array design. J Chem Inf Model (2009) 0.77
Long-chain formoterol analogues: an investigation into the effect of increasing amino-substituent chain length on the beta2-adrenoceptor activity. Bioorg Med Chem Lett (2004) 0.77
A physical properties based approach for the exploration of a 4-hydroxybenzothiazolone series of beta2-adrenoceptor agonists as inhaled long-acting bronchodilators. Bioorg Med Chem Lett (2010) 0.77
Identification of target-specific bioisosteric fragments from ligand-protein crystallographic data. J Comput Aided Mol Des (2006) 0.77
CGH2466, a combined adenosine receptor antagonist, p38 mitogen-activated protein kinase and phosphodiesterase type 4 inhibitor with potent in vitro and in vivo anti-inflammatory activities. Br J Pharmacol (2005) 0.76
A sphere-based descriptor for matching protein structures. J Mol Model (2002) 0.76
Maximum common substructure-based data fusion in similarity searching. J Chem Inf Model (2015) 0.76
Inverse frequency weighting of fragments for similarity-based virtual screening. J Chem Inf Model (2010) 0.76
Unsupervised 3D ring template searching as an ideas generator for scaffold hopping: use of the LAMDA, RigFit, and field-based similarity search (FBSS) methods. J Chem Inf Model (2006) 0.76
New highly potent and selective adenosine A(3) receptor antagonists. Curr Top Med Chem (2004) 0.76
Generation and display of activity-weighted chemical hyperstructures. J Chem Inf Comput Sci (2003) 0.75
Frequency tracking in optical Doppler tomography using an adaptive notch filter. J Biomed Opt (2007) 0.75
A graph-theory method for pattern identification in geographical epidemiology--a preliminary application to deprivation and mortality. Int J Health Geogr (2009) 0.75
Structural DNA profiles: single sequence queries. J Chem Inf Model (2006) 0.75
Design and synthesis of a library of chemokine antagonists. Bioorg Med Chem Lett (2011) 0.75
Fast diagnosis with sensors of uncertain quality. IEEE Trans Syst Man Cybern B Cybern (2008) 0.75
Calculation of substructural analysis weights using a genetic algorithm. J Chem Inf Model (2015) 0.75
Use of reduced graphs to encode bioisosterism for similarity-based virtual screening. J Chem Inf Model (2009) 0.75
Ask the experts: focus on computational chemistry. Future Med Chem (2011) 0.75
Similarity searching in databases of flexible 3D structures using autocorrelation vectors derived from smoothed bounded distance matrices. J Chem Inf Model (2006) 0.75
Joint segmentation and classification of time series using class-specific features. IEEE Trans Syst Man Cybern B Cybern (2004) 0.75
Effect of data standardization on chemical clustering and similarity searching. J Chem Inf Model (2009) 0.75