# | Title | Journal | Year | Citations |
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1 | Random Forest: A Classification and Regression Tool for Compound Classification and QSAR Modeling | Journal of Chemical Information and Computer Sciences | 2003 | 2,582 |
2 | The Problem of Overfitting | Journal of Chemical Information and Computer Sciences | 2004 | 1,782 |
3 | Chemical Similarity Searching | Journal of Chemical Information and Computer Sciences | 1998 | 1,532 |
4 | The development of versions 3 and 4 of the Cambridge Structural Database System | Journal of Chemical Information and Computer Sciences | 1991 | 1,449 |
5 | Crystallographic studies of inter- and intramolecular interactions reflected in aromatic character of .pi.-electron systems | Journal of Chemical Information and Computer Sciences | 1993 | 1,139 |
6 | The United Kingdom Chemical Database Service | Journal of Chemical Information and Computer Sciences | 1996 | 1,128 |
7 | Reoptimization of MDL Keys for Use in Drug Discovery | Journal of Chemical Information and Computer Sciences | 2002 | 1,082 |
8 | Application of Genetic Function Approximation to Quantitative Structure-Activity Relationships and Quantitative Structure-Property Relationships | Journal of Chemical Information and Computer Sciences | 1994 | 985 |
9 | Prediction of Physicochemical Parameters by Atomic Contributions | Journal of Chemical Information and Computer Sciences | 1999 | 977 |
10 | SMILES. 2. Algorithm for generation of unique SMILES notation | Journal of Chemical Information and Computer Sciences | 1989 | 961 |
11 | The Chemistry Development Kit (CDK): An Open-Source Java Library for Chemo- and Bioinformatics | Journal of Chemical Information and Computer Sciences | 2003 | 904 |
12 | Molecular Complexity and Its Impact on the Probability of Finding Leads for Drug Discovery | Journal of Chemical Information and Computer Sciences | 2001 | 865 |
13 | Retrieval of Crystallographically-Derived Molecular Geometry Information | Journal of Chemical Information and Computer Sciences | 2004 | 842 |
14 | Atom pairs as molecular features in structure-activity studies: definition and applications | Journal of Chemical Information and Computer Sciences | 1985 | 828 |
15 | Property Distributions: Differences between Drugs, Natural Products, and Molecules from Combinatorial Chemistry | Journal of Chemical Information and Computer Sciences | 2003 | 774 |
16 | Is There a Difference between Leads and Drugs? A Historical Perspective | Journal of Chemical Information and Computer Sciences | 2001 | 738 |
17 | Atomic physicochemical parameters for three-dimensional-structure-directed quantitative structure-activity relationships. 2. Modeling dispersive and hydrophobic interactions | Journal of Chemical Information and Computer Sciences | 1987 | 653 |
18 | Use of Structure−Activity Data To Compare Structure-Based Clustering Methods and Descriptors for Use in Compound Selection | Journal of Chemical Information and Computer Sciences | 1996 | 632 |
19 | RECAPRetrosynthetic Combinatorial Analysis Procedure: A Powerful New Technique for Identifying Privileged Molecular Fragments with Useful Applications in Combinatorial Chemistry | Journal of Chemical Information and Computer Sciences | 1998 | 614 |
20 | Assessing Model Fit by Cross-Validation | Journal of Chemical Information and Computer Sciences | 2003 | 611 |
21 | Electrotopological State Indices for Atom Types: A Novel Combination of Electronic, Topological, and Valence State Information | Journal of Chemical Information and Computer Sciences | 1995 | 608 |
22 | Comparison of Automatic Three-Dimensional Model Builders Using 639 X-ray Structures | Journal of Chemical Information and Computer Sciences | 1994 | 596 |
23 | Neural network studies. 1. Comparison of overfitting and overtraining | Journal of Chemical Information and Computer Sciences | 1995 | 570 |
24 | The inorganic crystal structure data base | Journal of Chemical Information and Computer Sciences | 1983 | 558 |
25 | Description of several chemical structure file formats used by computer programs developed at Molecular Design Limited | Journal of Chemical Information and Computer Sciences | 1992 | 539 |
26 | ESOL: Estimating Aqueous Solubility Directly from Molecular Structure | Journal of Chemical Information and Computer Sciences | 2004 | 536 |
27 | Application of Associative Neural Networks for Prediction of Lipophilicity in ALOGPS 2.1 Program | Journal of Chemical Information and Computer Sciences | 2002 | 523 |
28 | Linear and Nonlinear Procedures in Isoconversional Computations of the Activation Energy of Nonisothermal Reactions in Solids | Journal of Chemical Information and Computer Sciences | 1996 | 520 |
29 | Comparison of Support Vector Machine and Artificial Neural Network Systems for Drug/Nondrug Classification | Journal of Chemical Information and Computer Sciences | 2003 | 487 |
30 | Novel Variable Selection Quantitative Structure−Property Relationship Approach Based on thek-Nearest-Neighbor Principle | Journal of Chemical Information and Computer Sciences | 2000 | 436 |
31 | Estimation of Molecular Linear Free Energy Relation Descriptors Using a Group Contribution Approach | Journal of Chemical Information and Computer Sciences | 1999 | 410 |
32 | Structure/Response Correlations and Similarity/Diversity Analysis by GETAWAY Descriptors. 1. Theory of the Novel 3D Molecular Descriptors | Journal of Chemical Information and Computer Sciences | 2002 | 402 |
33 | A New Atom-Additive Method for Calculating Partition Coefficients | Journal of Chemical Information and Computer Sciences | 1997 | 399 |
34 | Molecular Shape Diversity of Combinatorial Libraries: A Prerequisite for Broad Bioactivity† | Journal of Chemical Information and Computer Sciences | 2003 | 393 |
35 | The Information Content of 2D and 3D Structural Descriptors Relevant to Ligand-Receptor Binding | Journal of Chemical Information and Computer Sciences | 1997 | 380 |
36 | Virtual Screening Using Protein−Ligand Docking: Avoiding Artificial Enrichment | Journal of Chemical Information and Computer Sciences | 2004 | 372 |
37 | Prediction ofn-Octanol/Water Partition Coefficients from PHYSPROP Database Using Artificial Neural Networks and E-State Indices | Journal of Chemical Information and Computer Sciences | 2001 | 360 |
38 | Unsupervised Data Base Clustering Based on Daylight's Fingerprint and Tanimoto Similarity: A Fast and Automated Way To Cluster Small and Large Data Sets | Journal of Chemical Information and Computer Sciences | 1999 | 347 |
39 | Prediction of Human Intestinal Absorption of Drug Compounds from Molecular Structure | Journal of Chemical Information and Computer Sciences | 1998 | 340 |
40 | QSAR Models Using a Large Diverse Set of Estrogens | Journal of Chemical Information and Computer Sciences | 2001 | 323 |
41 | Estimation of Aqueous Solubility of Chemical Compounds Using E-State Indices | Journal of Chemical Information and Computer Sciences | 2001 | 319 |
42 | The Coding of the Three-Dimensional Structure of Molecules by Molecular Transforms and Its Application to Structure-Spectra Correlations and Studies of Biological Activity | Journal of Chemical Information and Computer Sciences | 1996 | 314 |
43 | On the Properties of Bit String-Based Measures of Chemical Similarity | Journal of Chemical Information and Computer Sciences | 1998 | 310 |
44 | Identification of Common Functional Configurations Among Molecules | Journal of Chemical Information and Computer Sciences | 1996 | 309 |
45 | Eccentric Connectivity Index: A Novel Highly Discriminating Topological Descriptor for Structure−Property and Structure−Activity Studies | Journal of Chemical Information and Computer Sciences | 1997 | 309 |
46 | Similarity Searching of Chemical Databases Using Atom Environment Descriptors (MOLPRINT 2D): Evaluation of Performance | Journal of Chemical Information and Computer Sciences | 2004 | 307 |
47 | Applications of graph theory in chemistry | Journal of Chemical Information and Computer Sciences | 1985 | 305 |
48 | Comparison of Fingerprint-Based Methods for Virtual Screening Using Multiple Bioactive Reference Structures | Journal of Chemical Information and Computer Sciences | 2004 | 300 |
49 | Estimation of Aqueous Solubility for a Diverse Set of Organic Compounds Based on Molecular Topology | Journal of Chemical Information and Computer Sciences | 2000 | 289 |
50 | Selected properties of the Schultz molecular topological index | Journal of Chemical Information and Computer Sciences | 1994 | 287 |