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Jürgen Bajorath

This is a preview profile on BiomedExperts - the first literature-based scientific social network. It brings the right researchers together and allows them to collaborate online. Collexis and Dell provide the BiomedExperts network of +1.5 Million pre-calculated profiles free of charge to researchers worldwide.

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Co-Publications
Name
24
Stahura, Florence
22
Godden, Jeffrey
13
Lounkine, Eugen
9
Batista, José
8
Eckert, Hanna
7
Vogt, Ingo
7
Xue, Ling
5
Sisay, Mihiret Tekeste
3
Chen, Lieping
3
Kitchen, Douglas
3
Furr, John
3
Gütschow, Michael
2
Kouji, Hiroyuki
2
Flies, Dallas
2
Kogami, Yuji

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Publications

TOP 3
Tan Lu; Vogt Martin; Bajorath Jürgen
Three-dimensional protein-ligand interaction scaling of two-dimensional fingerprints.
Peltason Lisa; Hu Ye; Bajorath Jürgen
From structure-activity to structure-selectivity relationships: quantitative assessment, selectivity cliffs, and key compounds.
Nisius Britta; Bajorath Jürgen
Molecular fingerprint recombination: generating hybrid fingerprints for similarity searching from different fingerprint types.

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All Publications

2009: Tan Lu; Vogt Martin; Bajorath Jürgen
Three-dimensional protein-ligand interaction scaling of two-dimensional fingerprints.
Chemical biology & drug design 2009;74(5):449-56.
2009: Peltason Lisa; Hu Ye; Bajorath Jürgen
From structure-activity to structure-selectivity relationships: quantitative assessment, selectivity cliffs, and key compounds.
ChemMedChem 2009;4(11):1864-73.
2009: Nisius Britta; Bajorath Jürgen
Molecular fingerprint recombination: generating hybrid fingerprints for similarity searching from different fingerprint types.
ChemMedChem 2009;4(11):1859-63.
2009: Wassermann Anne Mai; Geppert Hanna; Bajorath Jürgen
Ligand prediction for orphan targets using support vector machines and various target-ligand kernels is dominated by nearest neighbor effects.
Journal of chemical information and modeling 2009;49(10):2155-67.
2009: Sisay Mihiret T; Peltason Lisa; Bajorath Jürgen
Structural interpretation of activity cliffs revealed by systematic analysis of structure-activity relationships in analog series.
Journal of chemical information and modeling 2009;49(10):2179-89.
2009: Wawer Mathias; Bajorath Jürgen
Systematic extraction of structure-activity relationship information from biological screening data.
ChemMedChem 2009;4(9):1431-8.
2009: Sisay Mihiret T; Hautmann Stephanie; Mehner Christian; König Gabriele M; Bajorath Jürgen; Gütschow Michael
Inhibition of human leukocyte elastase by brunsvicamides a-C: cyanobacterial cyclic peptides.
ChemMedChem 2009;4(9):1425-9.
2009: Ahmed Hany E A; Bajorath Jürgen
Methods for computer-aided chemical biology. Part 5: rationalizing the selectivity of cathepsin inhibitors on the basis of molecular fragments and topological feature distributions.
Chemical biology & drug design 2009;74(2):129-41.
2009: Wang Yuan; Geppert Hanna; Bajorath Jürgen
Shannon entropy-based fingerprint similarity search strategy.
Journal of chemical information and modeling 2009;49(7):1687-91.
2009: Hu Ye; Lounkine Eugen; Bajorath Jürgen
Filtering and counting of extended connectivity fingerprint features maximizes compound recall and the structural diversity of hits.
Chemical biology & drug design 2009;74(1):92-8.
2009: Tan Lu; Bajorath Jürgen
Utilizing target-ligand interaction information in fingerprint searching for ligands of related targets.
Chemical biology & drug design 2009;74(1):25-32.
2009: Bajorath Jürgen; Peltason Lisa; Wawer Mathias; Guha Rajarshi; Lajiness Michael S; Van Drie John H
Navigating structure-activity landscapes.
Drug discovery today 2009;14(13-14):698-705.
2009: Krüger Felix; Lounkine Eugen; Bajorath Jürgen
Fragment formal concept analysis accurately classifies compounds with closely related biological activities.
ChemMedChem 2009;4(7):1174-81.
2009: Lounkine Eugen; Stumpfe Dagmar; Bajorath Jürgen
Molecular Formal Concept Analysis for compound selectivity profiling in biologically annotated databases.
Journal of chemical information and modeling 2009;49(6):1359-68.
2009: Wang Yuan; Bajorath Jürgen
Development of a compound class-directed similarity coefficient that accounts for molecular complexity effects in fingerprint searching.
Journal of chemical information and modeling 2009;49(6):1369-76.
2009: Nisius Britta; Vogt Martin; Bajorath Jürgen
Development of a fingerprint reduction approach for Bayesian similarity searching based on Kullback-Leibler divergence analysis.
Journal of chemical information and modeling 2009;49(6):1347-58.
2009: Peltason Lisa; Weskamp Nils; Teckentrup Andreas; Bajorath Jürgen
Exploration of structure-activity relationship determinants in analogue series.
Journal of medicinal chemistry 2009;52(10):3212-24.
2009: Geppert Hanna; Humrich Jens; Stumpfe Dagmar; Gärtner Thomas; Bajorath Jürgen
Ligand prediction from protein sequence and small molecule information using support vector machines and fingerprint descriptors.
Journal of chemical information and modeling 2009;49(4):767-79.
2009: Hu Ye; Lounkine Eugen; Bajorath Jürgen
Improving the search performance of extended connectivity fingerprints through activity-oriented feature filtering and application of a bit-density-dependent similarity function.
ChemMedChem 2009;4(4):540-8.
2009: Lounkine Eugen; Hu Ye; Batista José; Bajorath Jürgen
Relevance of feature combinations for similarity searching using general or activity class-directed molecular fingerprints.
Journal of chemical information and modeling 2009;49(3):561-70.
2009: Wassermann Anne Mai; Geppert Hanna; Bajorath Jürgen
Searching for target-selective compounds using different combinations of multiclass support vector machine ranking methods, kernel functions, and fingerprint descriptors.
Journal of chemical information and modeling 2009;49(3):582-92.
2009: Ahmed Hany E A; Geppert Hanna; Stumpfe Dagmar; Lounkine Eugen; Bajorath Jürgen
Methods for computer-aided chemical biology. Part 4: selectivity searching for ion channel ligands and mapping of molecular fragments as selectivity markers.
Chemical biology & drug design 2009;73(3):273-82.
2009: Wawer Mathias; Peltason Lisa; Bajorath Jürgen
Elucidation of structure-activity relationship pathways in biological screening data.
Journal of medicinal chemistry 2009;52(4):1075-80.
2009: Lounkine Eugen; Bajorath Jürgen
Topological fragment index for the analysis of molecular substructures and their topological environment in active compounds.
Journal of chemical information and modeling 2009;49(2):162-8.
2009: Nisius Britta; Göller Andreas H; Bajorath Jürgen
Combining cluster analysis, feature selection and multiple support vector machine models for the identification of human ether-a-go-go related gene channel blocking compounds.
Chemical biology & drug design 2009;73(1):17-25.
2009: Stumpfe Dagmar; Frizler Maxim; Sisay Mihiret T; Batista José; Vogt Ingo; Gütschow Michael; Bajorath Jürgen
Hit expansion through computational selectivity searching.
ChemMedChem 2009;4(1):52-4.
2008: Tan Lu; Lounkine Eugen; Bajorath Jürgen
Similarity searching using fingerprints of molecular fragments involved in protein-ligand interactions.
Journal of chemical information and modeling 2008;48(12):2308-12.
2008: Hu Ye; Lounkine Eugen; Batista José; Bajorath Jürgen
RelACCS-FP: a structural minimalist approach to fingerprint design.
Chemical biology & drug design 2008;72(5):341-9.
2008: Crisman Thomas J; Sisay Mihiret T; Bajorath Jürgen
Ligand-target interaction-based weighting of substructures for virtual screening.
Journal of chemical information and modeling 2008;48(10):1955-64.
2008: Wawer Mathias; Peltason Lisa; Weskamp Nils; Teckentrup Andreas; Bajorath Jürgen
Structure-activity relationship anatomy by network-like similarity graphs and local structure-activity relationship indices.
Journal of medicinal chemistry 2008;51(19):6075-84.
2008: Tan Lu; Geppert Hanna; Sisay Mihiret T; Gütschow Michael; Bajorath Jürgen
Integrating structure- and ligand-based virtual screening: comparison of individual, parallel, and fused molecular docking and similarity search calculations on multiple targets.
ChemMedChem 2008;3(10):1566-71.
2008: Wang Yuan; Bajorath Jürgen
Bit silencing in fingerprints enables the derivation of compound class-directed similarity metrics.
Journal of chemical information and modeling 2008;48(9):1754-9.
2008: Auer Jens; Bajorath Jürgen
Distinguishing between bioactive and modeled compound conformations through mining of emerging chemical patterns.
Journal of chemical information and modeling 2008;48(9):1747-53.
2008: Lounkine Eugen; Auer Jens; Bajorath Jürgen
Formal concept analysis for the identification of molecular fragment combinations specific for active and highly potent compounds.
Journal of medicinal chemistry 2008;51(17):5342-8.
2008: Vogt Ingo; Bajorath Jürgen
Design and exploration of target-selective chemical space representations.
Journal of chemical information and modeling 2008;48(7):1389-95.
2008: Lounkine Eugen; Bajorath Jürgen
Core trees and consensus fragment sequences for molecular representation and similarity analysis.
Journal of chemical information and modeling 2008;48(6):1161-6.
2008: Stumpfe Dagmar; Geppert Hanna; Bajorath Jürgen
Methods for computer-aided chemical biology. Part 3: analysis of structure-selectivity relationships through single- or dual-step selectivity searching and Bayesian classification.
Chemical biology & drug design 2008;71(6):518-28.
2008: Wang Yuan; Geppert Hanna; Bajorath Jürgen
Random reduction in fingerprint bit density improves compound recall in search calculations using complex reference molecules.
Chemical biology & drug design 2008;71(6):511-7.
2008: Bajorath Jürgen
Computational analysis of ligand relationships within target families.
Current opinion in chemical biology 2008;12(3):352-8.
2008: Geppert Hanna; Horváth Tamás; Gärtner Thomas; Wrobel Stefan; Bajorath Jürgen
Support-vector-machine-based ranking significantly improves the effectiveness of similarity searching using 2D fingerprints and multiple reference compounds.
Journal of chemical information and modeling 2008;48(4):742-6.
2008: Batista José; Bajorath Jürgen
Distribution of randomly generated activity class characteristic substructures in diverse active and database compounds.
Molecular diversity 2008;12(1):77-83.
2008: Vogt Ingo; Ahmed Hany E A; Auer Jens; Bajorath Jürgen
Exploring structure-selectivity relationships of biogenic amine GPCR antagonists using similarity searching and dynamic compound mapping.
Molecular diversity 2008;12(1):25-40.
2008: Vogt Martin; Bajorath Jürgen
Bayesian similarity searching in high-dimensional descriptor spaces combined with Kullback-Leibler descriptor divergence analysis.
Journal of chemical information and modeling 2008;48(2):247-55.
2008: Auer Jens; Bajorath Jürgen
Simulation of sequential screening experiments using emerging chemical patterns.
Medicinal chemistry (Shariqah (United Arab Emirates)) 2008;4(1):80-90.
2008: Wang Yuan; Bajorath Jürgen
Balancing the influence of molecular complexity on fingerprint similarity searching.
Journal of chemical information and modeling 2008;48(1):75-84.
2008: Vogt Martin; Bajorath Jürgen
Bayesian screening for active compounds in high-dimensional chemical spaces combining property descriptors and molecular fingerprints.
Chemical biology & drug design 2008;71(1):8-14.
2008: Batista José; Bajorath Jürgen
Similarity searching using compound class-specific combinations of substructures found in randomly generated molecular fragment populations.
ChemMedChem 2008;3(1):67-73.
2008: Lounkine Eugen; Batista José; Bajorath Jürgen
Random molecular fragment methods in computational medicinal chemistry.
Current medicinal chemistry 2008;15(21):2108-21.
2008: Eckert Hanna; Bajorath Jürgen
Optimization of the MAD algorithm for virtual screening.
Methods in molecular biology (Clifton, N.J.) 2008;453():349-62.
2008: Auer Jens; Bajorath Jürgen
Molecular similarity concepts and search calculations.
Methods in molecular biology (Clifton, N.J.) 2008;453():327-47.
2007: Lounkine Eugen; Batista José; Bajorath Jürgen
Mapping of activity-specific fragment pathways isolated from random fragment populations reveals the formation of coherent molecular cores.
Journal of chemical information and modeling 2007;47(6):2133-9.
2007: Peltason Lisa; Bajorath Jürgen
SAR index: quantifying the nature of structure-activity relationships.
Journal of medicinal chemistry 2007;50(23):5571-8.
2007: Vogt Ingo; Stumpfe Dagmar; Ahmed Hany E A; Bajorath Jürgen
Methods for computer-aided chemical biology. Part 2: Evaluation of compound selectivity using 2D molecular fingerprints.
Chemical biology & drug design 2007;70(3):195-205.
2007: Stumpfe Dagmar; Ahmed Hany E A; Vogt Ingo; Bajorath Jürgen
Methods for computer-aided chemical biology. Part 1: Design of a benchmark system for the evaluation of compound selectivity.
Chemical biology & drug design 2007;70(3):182-94.
2007: Vogt Martin; Bajorath Jürgen
Introduction of a generally applicable method to estimate retrieval of active molecules for similarity searching using fingerprints.
ChemMedChem 2007;2(9):1311-20.
2007: Yamazaki Satoko; Tan Lu; Mayer Günter; Hartig Jörg S; Song Jin-Na; Reuter Sandra; Restle Tobias; Laufer Sandra D; Grohmann Dina; Kräusslich Hans-Georg; Bajorath Jürgen; Famulok Michael
Aptamer displacement identifies alternative small-molecule target sites that escape viral resistance.
Chemistry & biology 2007;14(7):804-12.
2007: Batista José; Bajorath Jürgen
Mining of randomly generated molecular fragment populations uncovers activity-specific fragment hierarchies.
Journal of chemical information and modeling 2007;47(4):1405-13.
2007: Eckert Hanna; Bajorath Jürgen
Exploring peptide-likeness of active molecules using 2D fingerprint methods.
Journal of chemical information and modeling 2007;47(4):1366-78.
2007: Wang Yuan; Eckert Hanna; Bajorath Jürgen
Apparent asymmetry in fingerprint similarity searching is a direct consequence of differences in bit densities and molecular size.
ChemMedChem 2007;2(7):1037-42.
2007: Peltason Lisa; Bajorath Jürgen
Molecular similarity analysis uncovers heterogeneous structure-activity relationships and variable activity landscapes.
Chemistry & biology 2007;14(5):489-97.
2007: Shoda Miyuki; Harada Takeo; Yano Kazuo; Stahura Florence L; Himeno Takeshi; Shiojiri Satoshi; Kogami Yuji; Kouji Hiroyuki; Bajorath Jürgen
Virtual screening leads to the discovery of an effective antagonist of lymphocyte function-associated antigen-1.
ChemMedChem 2007;2(4):515-21.
2007: Eckert Hanna; Bajorath Jürgen
Molecular similarity analysis in virtual screening: foundations, limitations and novel approaches.
Drug discovery today 2007;12(5-6):225-33.
2007: Vogt Martin; Bajorath Jürgen
Introduction of an information-theoretic method to predict recovery rates of active compounds for Bayesian in silico screening: theory and screening trials.
Journal of chemical information and modeling 2007;47(2):337-41.
2007: Vogt Ingo; Bajorath Jürgen
Analysis of a high-throughput screening data set using potency-scaled molecular similarity algorithms.
Journal of chemical information and modeling 2007;47(2):367-75.
2007: Tovar Andrea; Eckert Hanna; Bajorath Jürgen
Comparison of 2D fingerprint methods for multiple-template similarity searching on compound activity classes of increasing structural diversity.
ChemMedChem 2007;2(2):208-17.
2007: Batista José; Bajorath Jürgen
Chemical database mining through entropy-based molecular similarity assessment of randomly generated structural fragment populations.
Journal of chemical information and modeling 2007;47(1):59-68.
2007: Vogt Martin; Godden Jeffrey W; Bajorath Jürgen
Bayesian interpretation of a distance function for navigating high-dimensional descriptor spaces.
Journal of chemical information and modeling 2007;47(1):39-46.
2006: Eckert Hanna; Bajorath Jürgen
Design and evaluation of a novel class-directed 2D fingerprint to search for structurally diverse active compounds.
Journal of chemical information and modeling 2006;46(6):2515-26.
2006: Auer Jens; Bajorath Jürgen
Emerging chemical patterns: a new methodology for molecular classification and compound selection.
Journal of chemical information and modeling 2006;46(6):2502-14.
2006: Parker Christian N; Shamu Caroline E; Kraybill Brian; Austin Christopher P; Bajorath Jürgen
Measure, mine, model, and manipulate: the future for HTS and chemoinformatics?
Drug discovery today 2006;11(19-20):863-5.
2006: Batista José; Godden Jeffrey W; Bajorath Jürgen
Assessment of molecular similarity from the analysis of randomly generated structural fragment populations.
Journal of chemical information and modeling 2006;46(5):1937-44.
2006: Eckert Hanna; Vogt Ingo; Bajorath Jürgen
Mapping algorithms for molecular similarity analysis and ligand-based virtual screening: design of DynaMAD and comparison with MAD and DMC.
Journal of chemical information and modeling 2006;46(4):1623-34.
2006: Godden Jeffrey W; Bajorath Jürgen
A distance function for retrieval of active molecules from complex chemical space representations.
Journal of chemical information and modeling 2006;46(3):1094-7.
2006: Eckert Hanna; Bajorath Jürgen
Determination and mapping of activity-specific descriptor value ranges for the identification of active compounds.
Journal of medicinal chemistry 2006;49(7):2284-93.
2005: Godden Jeffrey W; Stahura Florence L; Bajorath Jürgen
Anatomy of fingerprint search calculations on structurally diverse sets of active compounds.
Journal of chemical information and modeling 2005;45(6):1812-9.
2005: Haffar Omar; Dubrovsky Larisa; Lowe Richard; Berro Reem; Kashanchi Fatah; Godden Jeffrey; Vanpouille Christophe; Bajorath Jürgen; Bukrinsky Michael
Oxadiazols: a new class of rationally designed anti-human immunodeficiency virus compounds targeting the nuclear localization signal of the viral matrix protein.
Journal of virology 2005;79(20):13028-36.
2005: Lang Paula Therese; Kuntz Irwin D; Maggiora Gerald M; Bajorath Jürgen
Evaluating the high-throughput screening computations.
Journal of biomolecular screening : the official journal of the Society for Biomolecular Screening 2005;10(7):649-52.
2005: Bajorath Jürgen
Potency-scaled partitioning in descriptor spaces with increasing dimensionality.
Current topics in medicinal chemistry 2005;5(8):797-803.
2005: Stahura Florence L; Bajorath Jürgen
New methodologies for ligand-based virtual screening.
Current pharmaceutical design 2005;11(9):1189-202.
2004: Kitchen D B; Stahura F L; Bajorath J
Computational techniques for diversity analysis and compound classification.
Mini reviews in medicinal chemistry 2004;4(10):1029-39.
2004: Xue Ling; Stahura Florence L; Bajorath Jürgen
Similarity search profiling reveals effects of fingerprint scaling in virtual screening.
Journal of chemical information and computer sciences 2004;44(6):2032-9.
2004: Kitchen Douglas B; Decornez Hélène; Furr John R; Bajorath Jürgen
Docking and scoring in virtual screening for drug discovery: methods and applications.
Nature reviews. Drug discovery 2004;3(11):935-49.
2004: Godden Jeffrey W; Stahura Florence L; Bajorath Jürgen
POT-DMC: A virtual screening method for the identification of potent hits.
Journal of medicinal chemistry 2004;47(23):5608-11.
2004: Shoda Miyuki; Harada Takeo; Kogami Yuji; Tsujita Ryuichi; Akashi Hirotada; Kouji Hiroyuki; Stahura Florence L; Xue Ling; Bajorath Jürgen
Identification of structurally diverse growth hormone secretagogue agonists by virtual screening and structure-activity relationship analysis of 2-formylaminoacetamide derivatives.
Journal of medicinal chemistry 2004;47(17):4286-90.
2004: Xue Ling; Godden Jeffrey W; Stahura Florence L; Bajorath Jürgen
Similarity search profiles as a diagnostic tool for the analysis of virtual screening calculations.
Journal of chemical information and computer sciences 2004;44(4):1275-81.
2004: Stahura Florence L; Bajorath Jürgen
Virtual screening methods that complement HTS.
Combinatorial chemistry & high throughput screening 2004;7(4):259-69.
2004: Bajorath Jürgen
Understanding chemoinformatics: a unifying approach.
Drug discovery today 2004;9(1):13-4.
2004: Godden Jeffrey W; Furr John R; Xue Ling; Stahura Florence L; Bajorath Jürgen
Molecular similarity analysis and virtual screening by mapping of consensus positions in binary-transformed chemical descriptor spaces with variable dimensionality.
Journal of chemical information and computer sciences 2004;44(1):21-9.
2004: Godden Jeffrey W; Bajorath Jürgen
Partitioning in binary-transformed chemical descriptor spaces.
Methods in molecular biology (Clifton, N.J.) 2004;275():291-300.
2004: Xue Ling; Stahura Florence L; Bajorath Jürgen
Cell-based partitioning.
Methods in molecular biology (Clifton, N.J.) 2004;275():279-90.
2003: Xue Ling; Godden Jeffrey W; Stahura Florence L; Bajorath Jürgen
Profile scaling increases the similarity search performance of molecular fingerprints containing numerical descriptors and structural keys.
Journal of chemical information and computer sciences 2003;43(4):1218-25.
2003: Xue Ling; Godden Jeffrey W; Stahura Florence L; Bajorath Jürgen
Design and evaluation of a molecular fingerprint involving the transformation of property descriptor values into a binary classification scheme.
Journal of chemical information and computer sciences 2003;43(4):1151-7.
2003: Sica Gabriel L; Choi In Hak; Zhu Gefeng; Tamada Koji; Wang Sheng Dian; Tamura Hideto; Chapoval Andrei I; Flies Dallas B; Bajorath Jürgen; Chen Lieping
B7-H4, a molecule of the B7 family, negatively regulates T cell immunity.
Immunity 2003;18(6):849-61.
2003: Wang Shengdian; Bajorath Jürgen; Flies Dallas B; Dong Haidong; Honjo Tasuku; Chen Lieping
Molecular modeling and functional mapping of B7-H1 and B7-DC uncouple costimulatory function from PD-1 interaction.
The Journal of experimental medicine 2003;197(9):1083-91.
2003: Stahura Florence L; Bajorath Jürgen
Partitioning methods for the identification of active molecules.
Current medicinal chemistry 2003;10(8):707-15.
2003: Xue L; Godden J W; Bajorath J
Mini-fingerprints for virtual screening: design principles and generation of novel prototypes based on information theory.
SAR and QSAR in environmental research 2003;14(1):27-40.
2003: Godden Jeffrey W; Furr John R; Bajorath Jürgen
Recursive median partitioning for virtual screening of large databases.
Journal of chemical information and computer sciences 2003;43(1):182-8.
2002: Bajorath Jürgen
Integration of virtual and high-throughput screening.
Nature reviews. Drug discovery 2002;1(11):882-94.
2002: Bajorath Jürgen
Affinity fingerprints--leading the way?
Drug discovery today 2002;7(20):1035.
2002: Bajorath Jürgen
Predicting novel proteins and their interactions.
Drug discovery today 2002;7(18):945-6.
2002: Godden Jeffrey W; Xue Ling; Bajorath Jürgen
Classification of biologically active compounds by median partitioning.
Journal of chemical information and computer sciences 2002;42(5):1263-9.
2002: Godden Jeffrey W; Xue Ling; Kitchen Douglas B; Stahura Florence L; Schermerhorn E James; Bajorath Jürgen
Median Partitioning: a novel method for the selection of representative subsets from large compound pools.
Journal of chemical information and computer sciences 2002;42(4):885-93.
2002: Stahura Florence L; Xue Ling; Godden Jeffrey W; Bajorath Jürgen
Methods for compound selection focused on hits and application in drug discovery.
Journal of molecular graphics & modelling 2002;20(6):439-46.
2002: Stahura Florence L; Bajorath Jürgen
Bio- and chemo-informatics beyond data management: crucial challenges and future opportunities.
Drug discovery today 2002;7(11 Suppl):S41-7.
2002: Bajorath Jürgen
Chemoinformatics methods for systematic comparison of molecules from natural and synthetic sources and design of hybrid libraries.
Journal of computer-aided molecular design 2002;16(5-6):431-9.
2002: Xue Ling; Bajorath Jürgen
Accurate partitioning of compounds belonging to diverse activity classes.
Journal of chemical information and computer sciences 2002;42(3):757-64.
2002: Stahura Florence L; Godden Jeffrey W; Bajorath Jürgen
Differential Shannon entropy analysis identifies molecular property descriptors that predict aqueous solubility of synthetic compounds with high accuracy in binary QSAR calculations.
Journal of chemical information and computer sciences 2002;42(3):550-8.
2002: Wang Shengdian; Zhu Gefeng; Tamada Koji; Chen Lieping; Bajorath Jürgen
Ligand binding sites of inducible costimulator and high avidity mutants with improved function.
The Journal of experimental medicine 2002;195(8):1033-41.
2002: Godden Jeffrey W; Bajorath Jürgen
Chemical descriptors with distinct levels of information content and varying sensitivity to differences between selected compound databases identified by SE-DSE analysis.
Journal of chemical information and computer sciences 2002;42(1):87-93.
2002: Bajorath Jürgen
Chemoinformatics methods for systematic comparison of molecules from natural and synthetic sources and design of hybrid libraries.
Molecular diversity 2002;5(4):305-13.
2001: Godden J W; Bajorath J
Differential Shannon Entropy as a sensitive measure of differences in database variability of molecular descriptors.
Journal of chemical information and computer sciences 2001;41(4):1060-6.
2001: Xue L; Stahura F L; Godden J W; Bajorath J
Fingerprint scaling increases the probability of identifying molecules with similar activity in virtual screening calculations.
Journal of chemical information and computer sciences 2001;41(3):746-53.
2001: Xue L; Stahura F L; Godden J W; Bajorath J
Mini-fingerprints detect similar activity of receptor ligands previously recognized only by three-dimensional pharmacophore-based methods.
Journal of chemical information and computer sciences 2001;41(2):394-401.
2001: Bajorath J
Selected concepts and investigations in compound classification, molecular descriptor analysis, and virtual screening.
Journal of chemical information and computer sciences 2001;41(2):233-45.
2000: Xue L; Bajorath J
Molecular descriptors in chemoinformatics, computational combinatorial chemistry, and virtual screening.
Combinatorial chemistry & high throughput screening 2000;3(5):363-72.
2000: Stahura F L; Godden J W; Xue L; Bajorath J
Distinguishing between natural products and synthetic molecules by descriptor Shannon entropy analysis and binary QSAR calculations.
Journal of chemical information and computer sciences 2000;40(5):1245-52.
2000: Bajorath J
Understanding the structural basis of T-cell costimulation.
Journal of molecular graphics & modelling 2000;18(2):176-9.
2000: Godden J W; Bajorath J
Shannon entropy--a novel concept in molecular descriptor and diversity analysis.
Journal of molecular graphics & modelling 2000;18(1):73-6.
2000: Godden J W; Xue L; Stahura F L; Bajorath J
Searching for molecules with similar biological activity: analysis by fingerprint profiling.
Pacific Symposium on Biocomputing. Pacific Symposium on Biocomputing 2000;():566-75.
1999: Bajorath J
Analysis of Fas-ligand interactions using a molecular model of the receptor-ligand interface.
Journal of computer-aided molecular design 1999;13(4):409-18.
1999: Bajorath J
Specificity of the tumor necrosis factor receptor superfamily.
Journal of molecular graphics & modelling 1999;17(3-4):220-2.
1999: Stahura F L; Xue L; Godden J W; Bajorath J
Molecular scaffold-based design and comparison of combinatorial libraries focused on the ATP-binding site of protein kinases.
Journal of molecular graphics & modelling 1999;17(1):1-9, 51-2.
1999: Gao H; Williams C; Labute P; Bajorath J
Binary quantitative structure-activity relationship (QSAR) analysis of estrogen receptor ligands.
Journal of chemical information and computer sciences 1999;39(1):164-8.
1998: Godden J W; Stahura F; Bajorath J
Evaluation of docking strategies for virtual screening of compound databases: cAMP-dependent serine/threonine kinase as an example.
Journal of molecular graphics & modelling 1998;16(3):139-43, 165.
1998: Gao H; Bajorath J
Comparison of binary and 2D QSAR analyses using inhibitors of human carbonic anhydrase II as a test case.
Molecular diversity 1998;4(2):115-30.

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