Comparison of Fingerprint-Based Methods for Virtual Screening Using Multiple Bioactive Reference Structures
暂无分享,去创建一个
Jérôme Hert | Peter Willett | Pierre Acklin | Kamal Azzaoui | Edgar Jacoby | Ansgar Schuffenhauer | David J. Wilton | P. Willett | J. Hert | E. Jacoby | D. Wilton | P. Acklin | K. Azzaoui | A. Schuffenhauer | Kamal Azzaoui
[1] J. Mason,et al. New 4-point pharmacophore method for molecular similarity and diversity applications: overview of the method and applications, including a novel approach to the design of combinatorial libraries containing privileged substructures. , 1999, Journal of medicinal chemistry.
[2] R. Venkataraghavan,et al. Atom pairs as molecular features in structure-activity studies: definition and applications , 1985, J. Chem. Inf. Comput. Sci..
[3] Y. Martin,et al. Do structurally similar molecules have similar biological activity? , 2002, Journal of medicinal chemistry.
[4] Naomie Salim,et al. Analysis and Display of the Size Dependence of Chemical Similarity Coefficients , 2003, J. Chem. Inf. Comput. Sci..
[5] Jürgen Bajorath,et al. Profile Scaling Increases the Similarity Search Performance of Molecular Fingerprints Containing Numerical Descriptors and Structural Keys , 2003, J. Chem. Inf. Comput. Sci..
[6] David Weininger,et al. Stigmata: An Algorithm To Determine Structural Commonalities in Diverse Datasets , 1996, J. Chem. Inf. Comput. Sci..
[7] Robert D Clark,et al. Neighborhood behavior: a useful concept for validation of "molecular diversity" descriptors. , 1996, Journal of medicinal chemistry.
[8] Peter Willett,et al. Comparison of fragment weighting schemes for substructural analysis , 1989 .
[9] Naomie Salim,et al. Combination of Fingerprint-Based Similarity Coefficients Using Data Fusion , 2003, J. Chem. Inf. Comput. Sci..
[10] Xin Chen,et al. Performance of Similarity Measures in 2D Fragment-Based Similarity Searching: Comparison of Structural Descriptors and Similarity Coefficients , 2002, J. Chem. Inf. Comput. Sci..
[11] Robert P. Sheridan. Finding Multiactivity Substructures by Mining Databases of Drug-Like Compounds , 2003, J. Chem. Inf. Comput. Sci..
[12] Jürgen Bajorath,et al. Fingerprint Scaling Increases the Probability of Identifying Molecules with Similar Activity in Virtual Screening Calculations , 2001, J. Chem. Inf. Comput. Sci..
[13] Joseph S. Verducci,et al. A Modification of the Jaccard–Tanimoto Similarity Index for Diverse Selection of Chemical Compounds Using Binary Strings , 2002, Technometrics.
[14] Peter Willett,et al. Promoting Access to White Rose Research Papers Effectiveness of Graph-based and Fingerprint-based Similarity Measures for Virtual Screening of 2d Chemical Structure Databases , 2022 .
[15] Pierre Acklin,et al. Similarity Metrics for Ligands Reflecting the Similarity of the Target Proteins , 2003, J. Chem. Inf. Comput. Sci..
[16] Ruedi Stoop,et al. An Ontology for Pharmaceutical Ligands and Its Application for in Silico Screening and Library Design , 2002, J. Chem. Inf. Comput. Sci..
[17] Peter Willett,et al. Comparison of Ranking Methods for Virtual Screening in Lead-Discovery Programs , 2003, J. Chem. Inf. Comput. Sci..
[18] C E Berkoff,et al. Substructural analysis. A novel approach to the problem of drug design. , 1974, Journal of medicinal chemistry.
[19] Shaomeng Wang,et al. How Does Consensus Scoring Work for Virtual Library Screening? An Idealized Computer Experiment , 2001, J. Chem. Inf. Comput. Sci..
[20] Jürgen Bajorath,et al. Combinatorial Preferences Affect Molecular Similarity/Diversity Calculations Using Binary Fingerprints and Tanimoto Coefficients , 2000, J. Chem. Inf. Comput. Sci..
[21] Darren R. Flower,et al. On the Properties of Bit String-Based Measures of Chemical Similarity , 1998, J. Chem. Inf. Comput. Sci..
[22] Peter Willett,et al. Implementation of nearest-neighbor searching in an online chemical structure search system , 1986, J. Chem. Inf. Comput. Sci..
[23] R D Hull,et al. Mining the chemical quarry with joint chemical probes: an application of latent semantic structure indexing (LaSSI) and TOPOSIM (Dice) to chemical database mining. , 2001, Journal of medicinal chemistry.
[24] M. Murcko,et al. Consensus scoring: A method for obtaining improved hit rates from docking databases of three-dimensional structures into proteins. , 1999, Journal of medicinal chemistry.
[25] Robert P Sheridan,et al. Why do we need so many chemical similarity search methods? , 2002, Drug discovery today.
[26] John M. Barnard,et al. Chemical Similarity Searching , 1998, J. Chem. Inf. Comput. Sci..
[27] Darren V. S. Green,et al. Prediction of Biological Activity for High-Throughput Screening Using Binary Kernel Discrimination , 2001, J. Chem. Inf. Comput. Sci..