Cheminformatics analysis and learning in a data pipelining environment
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David Rogers | Robert D. Brown | Moises Hassan | David E. Rogers | Shikha Varma-O’Brien | Robert D. Brown | M. Hassan | Shikha Varma-O'Brien | D. Rogers | Moises Hassan
[1] Jérôme Hert,et al. New Methods for Ligand-Based Virtual Screening: Use of Data Fusion and Machine Learning to Enhance the Effectiveness of Similarity Searching , 2006, J. Chem. Inf. Model..
[2] J. Buolamwini,et al. Novel Anticancer Agents , 2006 .
[3] Christian N Parker,et al. McMaster University Data-Mining and Docking Competition , 2005, Journal of biomolecular screening.
[4] D. Rogers,et al. Using Extended-Connectivity Fingerprints with Laplacian-Modified Bayesian Analysis in High-Throughput Screening Follow-Up , 2005, Journal of biomolecular screening.
[5] Marvin Waldman,et al. Optimization and visualization of molecular diversity of combinatorial libraries , 1996, Molecular Diversity.
[6] P. Willett,et al. Comparison of topological descriptors for similarity-based virtual screening using multiple bioactive reference structures. , 2004, Organic & biomolecular chemistry.
[7] R. Glen,et al. Molecular similarity: a key technique in molecular informatics. , 2004, Organic & biomolecular chemistry.
[8] Xiaoyang Xia,et al. Classification of kinase inhibitors using a Bayesian model. , 2004, Journal of medicinal chemistry.
[9] Anthony E. Klon,et al. Combination of a naive Bayes classifier with consensus scoring improves enrichment of high-throughput docking results. , 2004, Journal of medicinal chemistry.
[10] Anthony E. Klon,et al. Finding more needles in the haystack: A simple and efficient method for improving high-throughput docking results. , 2004, Journal of medicinal chemistry.
[11] Robert P. Sheridan,et al. Calculating Similarities between Biological Activities in the MDL Drug Data Report Database , 2004, J. Chem. Inf. Model..
[12] Jérôme Hert,et al. Comparison of Fingerprint-Based Methods for Virtual Screening Using Multiple Bioactive Reference Structures , 2004, J. Chem. Inf. Model..
[13] Andreas Bender,et al. Molecular Similarity Searching Using Atom Environments, Information-Based Feature Selection, and a Naïve Bayesian Classifier , 2004, J. Chem. Inf. Model..
[14] E. Bradley,et al. Informative library design as an efficient strategy to identify and optimize leads: application to cyclin-dependent kinase 2 antagonists. , 2003, Journal of medicinal chemistry.
[15] Pierre Acklin,et al. Similarity Metrics for Ligands Reflecting the Similarity of the Target Proteins , 2003, J. Chem. Inf. Comput. Sci..
[16] Peter Willett,et al. Heuristics for Similarity Searching of Chemical Graphs Using a Maximum Common Edge Subgraph Algorithm , 2002, J. Chem. Inf. Comput. Sci..
[17] Peter Willett,et al. RASCAL: Calculation of Graph Similarity using Maximum Common Edge Subgraphs , 2002, Comput. J..
[18] Roberto Todeschini,et al. Handbook of Molecular Descriptors , 2002 .
[19] Roy Kk,et al. Early Development of Cyclin Dependent Kinase Modulators , 2001 .
[20] P. Fischer. Recent advances and new directions in the discovery and development of cyclin-dependent kinase inhibitors. , 2001, Current opinion in drug discovery & development.
[21] E. Sausville,et al. Early development of cyclin dependent kinase modulators. , 2001, Current pharmaceutical design.
[22] A. Senderowicz. Cyclin-dependent kinase modulators: a novel class of cell cycle regulators for cancer therapy. , 2001, Cancer chemotherapy and biological response modifiers.
[23] A. Senderowicz. Development of cyclin-dependent kinase modulators as novel therapeutic approaches for hematological malignancies , 2001, Leukemia.
[24] A. Senderowicz,et al. Small molecule modulators of cyclin-dependent kinases for cancer therapy , 2000, Oncogene.
[25] D. Lane,et al. Inhibitors of cyclin-dependent kinases as anti-cancer therapeutics. , 2000, Current medicinal chemistry.
[26] S. Mani,et al. Cyclin-dependent kinase inhibitors: novel anticancer agents , 2000, Expert opinion on investigational drugs.
[27] E. Sausville,et al. Inhibition of CDKs as a Therapeutic Modality , 2000, Annals of the New York Academy of Sciences.
[28] Laurent Meijer,et al. Cyclin-dependent kinases inhibitors as potential anticancer, antineurodegenerative, antiviral and antiparasitic agents. , 2000, Drug resistance updates : reviews and commentaries in antimicrobial and anticancer chemotherapy.
[29] J. Buolamwini. Cell cycle molecular targets in novel anticancer drug discovery. , 2000, Current pharmaceutical design.
[30] G L Trainor,et al. Cyclin-dependent kinase inhibitors: useful targets in cell cycle regulation. , 2000, Journal of medicinal chemistry.
[31] Schmid,et al. "Scaffold-Hopping" by Topological Pharmacophore Search: A Contribution to Virtual Screening. , 1999, Angewandte Chemie.
[32] Malcolm J. McGregor,et al. Clustering of Large Databases of Compounds: Using the MDL "Keys" as Structural Descriptors , 1997, J. Chem. Inf. Comput. Sci..
[33] G. Bemis,et al. The properties of known drugs. 1. Molecular frameworks. , 1996, Journal of medicinal chemistry.
[34] Peter J. Rousseeuw,et al. Finding Groups in Data: An Introduction to Cluster Analysis , 1990 .
[35] Marvin Johnson,et al. Concepts and applications of molecular similarity , 1990 .
[36] David Weininger,et al. SMILES. 2. Algorithm for generation of unique SMILES notation , 1989, J. Chem. Inf. Comput. Sci..
[37] Leo Breiman,et al. Classification and Regression Trees , 1984 .
[38] Peter Willett. The Effect of Screen Set Size on Retrieval from Chemical Substructure Search Systems , 1979 .
[39] Peter Willett,et al. Sampling Consideration in the Selection of Fragment Screens for Chemical Substructure Search Systems , 1979, J. Chem. Inf. Comput. Sci..
[40] Peter Willett,et al. A Screen Set Generation Algorithm , 1979, J. Chem. Inf. Comput. Sci..
[41] W. Bremser. Hose — a novel substructure code , 1978 .
[42] Wolfgang Schubert,et al. Constitutional symmetry and unique descriptors of molecules , 1978 .
[43] Milan Randic,et al. Fragment Search in Acyclic Structures , 1978, J. Chem. Inf. Comput. Sci..
[44] Stephen E. Robertson,et al. Relevance weighting of search terms , 1976, J. Am. Soc. Inf. Sci..
[45] A. Balaban. Chemical applications of graph theory , 1976 .
[46] H. L. Morgan. The Generation of a Unique Machine Description for Chemical Structures-A Technique Developed at Chemical Abstracts Service. , 1965 .