General topological patterns of known drugs.

[1]  H. Wiener.  Structural determination of paraffin boiling points. , 1947, Journal of the American Chemical Society.

[2]  C E Berkoff,et al.  Substructural analysis. A novel approach to the problem of drug design. , 1974, Journal of medicinal chemistry.

[3]  L B Kier,et al.  General definition of valence delta-values for molecular connectivity. , 1983, Journal of pharmaceutical sciences.

[4]  Gordon M. Crippen,et al.  Atomic physicochemical parameters for three-dimensional-structure-directed quantitative structure-activity relationships. 2. Modeling dispersive and hydrophobic interactions , 1987, J. Chem. Inf. Comput. Sci..

[5]  L. Kier.  Indexes of molecular shape from chemical graphs , 1987, Medicinal research reviews.

[6]  Jorge Gálvez,et al.  Charge Indexes. New Topological Descriptors , 1994, J. Chem. Inf. Comput. Sci..

[7]  Bruce L. Bush,et al.  Extending the trend vector: The trend matrix and sample-based partial least squares , 1994, J. Comput. Aided Mol. Des..

[8]  Jesús Vicente de Julián-Ortiz,et al.  Topological Approach to Drug Design , 1995, J. Chem. Inf. Comput. Sci..

[9]  J. Gálvez,et al.  Pharmacological distribution diagrams: a tool for de novo drug design. , 1996, Journal of molecular graphics.

[10]  Yvonne C. Martin,et al.  Use of Structure-Activity Data To Compare Structure-Based Clustering Methods and Descriptors for Use in Compound Selection , 1996, J. Chem. Inf. Comput. Sci..

[11]  G. Bemis,et al.  The properties of known drugs. 1. Molecular frameworks. , 1996, Journal of medicinal chemistry.

[12]  Ramón García-Domenech,et al.  Antimicrobial Activity Characterization in a Heterogeneous Group of Compounds , 1998, J. Chem. Inf. Comput. Sci..

[13]  Ajay,et al.  Can we learn to distinguish between "drug-like" and "nondrug-like" molecules? , 1998, Journal of medicinal chemistry.

[14]  John Bradshaw,et al.  Identification of Biological Activity Profiles Using Substructural Analysis and Genetic Algorithms , 1998, J. Chem. Inf. Comput. Sci..

[15]  H. Kubinyi,et al.  A scoring scheme for discriminating between drugs and nondrugs. , 1998, Journal of medicinal chemistry.

[16]  Lemont B. Kier,et al.  QSAR modeling with the electrotopological state indices: Corticosteroids , 1998, Journal of computer-aided molecular design.

[17]  R. García-Domenech,et al.  Virtual combinatorial syntheses and computational screening of new potential anti-herpes compounds. , 1999, Journal of medicinal chemistry.

[18]  Juan M. Luco,et al.  Prediction of the Brain-Blood Distribution of a Large Set of Drugs from Structurally Derived Descriptors Using Partial Least-Squares (PLS) Modeling , 1999, J. Chem. Inf. Comput. Sci..

[19]  J. Devillers,et al.  A Noncongeneric Model for Predicting Toxicity of Organic Molecules to Vibrio Fischeri , 1999 .

[20]  G. Bemis,et al.  Properties of known drugs. 2. Side chains. , 1999, Journal of medicinal chemistry.

[21]  A Caflisch,et al.  Computational ligand design. , 1999, Combinatorial chemistry & high throughput screening.

[22]  Tudor I. Oprea,et al.  The Design of Leadlike Combinatorial Libraries. , 1999, Angewandte Chemie.

[23]  Peter A. Hunt.  QSAR using 2D descriptors and TRIPOS' SIMCA , 1999, J. Comput. Aided Mol. Des..

[24]  J. Wang,et al.  Toward designing drug-like libraries: a novel computational approach for prediction of drug feasibility of compounds. , 1999, Journal of combinatorial chemistry.

[25]  J. Jaén-Oltra,et al.  Artificial neural network applied to prediction of fluorquinolone antibacterial activity by topological methods. , 2000, Journal of medicinal chemistry.

[26]  P. Jurs,et al.  Classification of multidrug-resistance reversal agents using structure-based descriptors and linear discriminant analysis. , 2000, Journal of medicinal chemistry.

[27]  Rafael Gozalbes,et al.  Prediction of Quinolone Activity against Mycobacterium avium by Molecular Topology and Virtual Computational Screening , 2000, Antimicrobial Agents and Chemotherapy.

[28]  Tudor I. Oprea,et al.  Property distribution of drug-related chemical databases* , 2000, J. Comput. Aided Mol. Des..

[29]  Ernesto Estrada,et al.  A novel approach for the virtual screening and rational design of anticancer compounds. , 2000, Journal of medicinal chemistry.

[30]  Robert Bywater,et al.  Improving the Odds in Discriminating "Drug-like" from "Non Drug-like" Compounds , 2000, J. Chem. Inf. Comput. Sci..