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Top Articles

#TitleJournalYearCitations
1Random Forest:  A Classification and Regression Tool for Compound Classification and QSAR ModelingJournal of Chemical Information and Computer Sciences20032,582
2The Problem of OverfittingJournal of Chemical Information and Computer Sciences20041,782
3Chemical Similarity SearchingJournal of Chemical Information and Computer Sciences19981,532
4The development of versions 3 and 4 of the Cambridge Structural Database SystemJournal of Chemical Information and Computer Sciences19911,449
5Crystallographic studies of inter- and intramolecular interactions reflected in aromatic character of .pi.-electron systemsJournal of Chemical Information and Computer Sciences19931,139
6The United Kingdom Chemical Database ServiceJournal of Chemical Information and Computer Sciences19961,128
7Reoptimization of MDL Keys for Use in Drug DiscoveryJournal of Chemical Information and Computer Sciences20021,082
8Application of Genetic Function Approximation to Quantitative Structure-Activity Relationships and Quantitative Structure-Property RelationshipsJournal of Chemical Information and Computer Sciences1994985
9Prediction of Physicochemical Parameters by Atomic ContributionsJournal of Chemical Information and Computer Sciences1999977
10SMILES. 2. Algorithm for generation of unique SMILES notationJournal of Chemical Information and Computer Sciences1989961
11The Chemistry Development Kit (CDK):  An Open-Source Java Library for Chemo- and BioinformaticsJournal of Chemical Information and Computer Sciences2003904
12Molecular Complexity and Its Impact on the Probability of Finding Leads for Drug DiscoveryJournal of Chemical Information and Computer Sciences2001865
13Retrieval of Crystallographically-Derived Molecular Geometry InformationJournal of Chemical Information and Computer Sciences2004842
14Atom pairs as molecular features in structure-activity studies: definition and applicationsJournal of Chemical Information and Computer Sciences1985828
15Property Distributions:  Differences between Drugs, Natural Products, and Molecules from Combinatorial ChemistryJournal of Chemical Information and Computer Sciences2003774
16Is There a Difference between Leads and Drugs? A Historical PerspectiveJournal of Chemical Information and Computer Sciences2001738
17Atomic physicochemical parameters for three-dimensional-structure-directed quantitative structure-activity relationships. 2. Modeling dispersive and hydrophobic interactionsJournal of Chemical Information and Computer Sciences1987653
18Use of Structure−Activity Data To Compare Structure-Based Clustering Methods and Descriptors for Use in Compound SelectionJournal of Chemical Information and Computer Sciences1996632
19RECAPRetrosynthetic Combinatorial Analysis Procedure:  A Powerful New Technique for Identifying Privileged Molecular Fragments with Useful Applications in Combinatorial ChemistryJournal of Chemical Information and Computer Sciences1998614
20Assessing Model Fit by Cross-ValidationJournal of Chemical Information and Computer Sciences2003611
21Electrotopological State Indices for Atom Types: A Novel Combination of Electronic, Topological, and Valence State InformationJournal of Chemical Information and Computer Sciences1995608
22Comparison of Automatic Three-Dimensional Model Builders Using 639 X-ray StructuresJournal of Chemical Information and Computer Sciences1994596
23Neural network studies. 1. Comparison of overfitting and overtrainingJournal of Chemical Information and Computer Sciences1995570
24The inorganic crystal structure data baseJournal of Chemical Information and Computer Sciences1983558
25Description of several chemical structure file formats used by computer programs developed at Molecular Design LimitedJournal of Chemical Information and Computer Sciences1992539
26ESOL:  Estimating Aqueous Solubility Directly from Molecular StructureJournal of Chemical Information and Computer Sciences2004536
27Application of Associative Neural Networks for Prediction of Lipophilicity in ALOGPS 2.1 ProgramJournal of Chemical Information and Computer Sciences2002523
28Linear and Nonlinear Procedures in Isoconversional Computations of the Activation Energy of Nonisothermal Reactions in SolidsJournal of Chemical Information and Computer Sciences1996520
29Comparison of Support Vector Machine and Artificial Neural Network Systems for Drug/Nondrug ClassificationJournal of Chemical Information and Computer Sciences2003487
30Novel Variable Selection Quantitative Structure−Property Relationship Approach Based on thek-Nearest-Neighbor PrincipleJournal of Chemical Information and Computer Sciences2000436
31Estimation of Molecular Linear Free Energy Relation Descriptors Using a Group Contribution ApproachJournal of Chemical Information and Computer Sciences1999410
32Structure/Response Correlations and Similarity/Diversity Analysis by GETAWAY Descriptors. 1. Theory of the Novel 3D Molecular DescriptorsJournal of Chemical Information and Computer Sciences2002402
33A New Atom-Additive Method for Calculating Partition CoefficientsJournal of Chemical Information and Computer Sciences1997399
34Molecular Shape Diversity of Combinatorial Libraries:  A Prerequisite for Broad Bioactivity†Journal of Chemical Information and Computer Sciences2003393
35The Information Content of 2D and 3D Structural Descriptors Relevant to Ligand-Receptor BindingJournal of Chemical Information and Computer Sciences1997380
36Virtual Screening Using Protein−Ligand Docking:  Avoiding Artificial EnrichmentJournal of Chemical Information and Computer Sciences2004372
37Prediction ofn-Octanol/Water Partition Coefficients from PHYSPROP Database Using Artificial Neural Networks and E-State IndicesJournal of Chemical Information and Computer Sciences2001360
38Unsupervised Data Base Clustering Based on Daylight's Fingerprint and Tanimoto Similarity: A Fast and Automated Way To Cluster Small and Large Data SetsJournal of Chemical Information and Computer Sciences1999347
39Prediction of Human Intestinal Absorption of Drug Compounds from Molecular StructureJournal of Chemical Information and Computer Sciences1998340
40QSAR Models Using a Large Diverse Set of EstrogensJournal of Chemical Information and Computer Sciences2001323
41Estimation of Aqueous Solubility of Chemical Compounds Using E-State IndicesJournal of Chemical Information and Computer Sciences2001319
42The Coding of the Three-Dimensional Structure of Molecules by Molecular Transforms and Its Application to Structure-Spectra Correlations and Studies of Biological ActivityJournal of Chemical Information and Computer Sciences1996314
43On the Properties of Bit String-Based Measures of Chemical SimilarityJournal of Chemical Information and Computer Sciences1998310
44Identification of Common Functional Configurations Among MoleculesJournal of Chemical Information and Computer Sciences1996309
45Eccentric Connectivity Index:  A Novel Highly Discriminating Topological Descriptor for Structure−Property and Structure−Activity StudiesJournal of Chemical Information and Computer Sciences1997309
46Similarity Searching of Chemical Databases Using Atom Environment Descriptors (MOLPRINT 2D):  Evaluation of PerformanceJournal of Chemical Information and Computer Sciences2004307
47Applications of graph theory in chemistryJournal of Chemical Information and Computer Sciences1985305
48Comparison of Fingerprint-Based Methods for Virtual Screening Using Multiple Bioactive Reference StructuresJournal of Chemical Information and Computer Sciences2004300
49Estimation of Aqueous Solubility for a Diverse Set of Organic Compounds Based on Molecular TopologyJournal of Chemical Information and Computer Sciences2000289
50Selected properties of the Schultz molecular topological indexJournal of Chemical Information and Computer Sciences1994287