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Li, Michael HT Ung, Peter MU Zajkowski, James Garneau-Tsodikova, Sylvie Sherman, David H
Automated genome mining for natural products
BMC Bioinformatics, 10, 185, (2009)
Medi-`ari, Marica Rastija, Vesna Boji, Mirza Malea, }eljan
From functional food to medicinal product: Systematic approach in analysis of polyphenolics from propolis and wine
Nutrition Journal, 8, 33, (2009)
Mishra, Hrishikesh Singh, Nitya Lahiri, Tapobrata Misra, Krishna
A comparative study on the molecular descriptors for predicting drug-likeness of small molecules
Bioinformation, 3, 384, (2009)
Chen, Y. Zhu, Q.J. Pan, J. Yang, Y. Wu, X.P.
A prediction model for blood-brain barrier permeation and analysis on its parameter biologically
Computer Methods and Programs in Biomedicine, 95, 280, (2009)
Cunico, W. Gomes, C.R.B. Facchinetti, V. Moreth, M. Penido, C. Henriques, M.G.M.O. Varotti, F.P. Krettli, L.G. Krettli, A.U. da Silva, F.S.
Synthesis, antimalarial evaluation and molecular modeling studies of hydroxyethylpiperazines, potential aspartyl...
European Journal of Medicinal Chemistry, 44, 3816, (2009)
Kumar, Gopal Ramesh Subazini, Thankaswamy Kosalai Subha, Kalyanamoorthy Rajadurai, Chinnasamy Perumal Prabakar, Latha
CanGeneBase (CGB) a database on cancer related genes
Bioinformation, 3, 422, (2009)
Ertl, Peter Schuffenhauer, Ansgar
Estimation of synthetic accessibility score of drug-like molecules based on molecular complexity and fragment contributions
Journal of Cheminformatics, 1, 8, (2009)
Jiao, W. Dong, W. Li, Z. Deng, M. Lu, R.
Lathyrane diterpenes from Euphorbia lathyris as modulators of multidrug resistance and their crystal structures
Bioorganic & Medicinal Chemistry, 17, 4786, (2009)
Remko, M.
Theoretical study of molecular structure, pK"a, lipophilicity, solubility, absorption, and polar surface area of some...
Journal of Molecular Structure: THEOCHEM, 897, 73, (2009)
Pati, H.N. Das, U. Das, S. Bandy, B. De Clercq, E. Balzarini, J. Kawase, M. Sakagami, H. Quail, J.W. Stables, J.P.
The cytotoxic properties and preferential toxicity to tumour cells displayed by some...
European Journal of Medicinal Chemistry, 44, 54, (2009)
Dippe, M. Ulbrich-Hofmann, R.
Substrate specificity in phospholipid transformations by plant phospholipase D isoenzymes
Phytochemistry, 70, 361, (2009)
Lee, J.Y. Jeong, K.W. Lee, J.U. Kang, D.I. Kim, Y.
Novel E. coli @b-ketoacyl-acyl carrier protein synthase III inhibitors as targeted antibiotics
Bioorganic & Medicinal Chemistry, 17, 1506, (2009)
Perez-Pineiro, Rolando Burgos, Asdrubal Jones, Deuan C. Andrew, Lena C. Rodriguez, Hortensia Suarez, Margarita Fairlamb, Alan H. Wishart, David S.
Development of a Novel Virtual Screening Cascade Protocol to Identify Potential Trypanothione Reductase Inhibitors
Journal of Medicinal Chemistry, 52, 1670, (2009)
Masciocchi, Joel Frau, Gianfranco Fanton, Marco Sturlese, Mattia Floris, Matteo Pireddu, Luca Palla, Piergiorgio Cedrati, Fabian Rodriguez-Tomé, Patricia Moro, Stefano
MMsINC: a large-scale chemoinformatics database
Nucleic Acids Research, 37, D284, (2009)
Wang, H.Y. Li, C. Wang, N. Li, K. Feng, X.W. He, T. Yu, X.Q.
Two-step enzymatic selective synthesis of water-soluble ketoprofen-saccharide conjugates in organic media
Bioorganic & Medicinal Chemistry, 17, 1905, (2009)
Lawton, G.R. Ranaivo, H.R. Chico, L.K. Ji, H. Xue, F. Martasek, P. Roman, L.J. Martin Watterson, D. Silverman, R.B.
Analogues of 2-aminopyridine-based selective inhibitors of neuronal nitric oxide synthase with increased bioavailability
Bioorganic & Medicinal Chemistry, 17, 2371, (2009)
Vera-DiVaio, M.A.F. Freitas, A.C.C. Castro, H.C. de Albuquerque, S. Cabral, L.M. Rodrigues, C.R. Albuquerque, M.G. Martins, R.C.A. Henriques, M.G.M.O. Dias, L.R.S.
Synthesis, antichagasic in vitro evaluation, cytotoxicity assays, molecular modeling and SAR/QSAR studies of a...
Bioorganic & Medicinal Chemistry, 17, 295, (2009)
Jose C. Aponte, Manuela Verastegui, Edith Malaga, Mirko Zimic, Miguel Quiliano, Abraham J. Vaisberg, Robert H. Gilman and Gerald B. Hammond
Synthesis, Cytotoxicity, and Anti-Trypanosoma cruzi Activity of New Chalcones
J. Med. Chem., 2008, 51 (19), pp 6230–6234
Banerjee, S. / Dutta Choudhury, S. / Dasgupta, S. / Basu, S.
Photoinduced electron transfer between hen egg white lysozyme and anticancer drug menadione
Journal of Luminescence, 128 (3), p.437-444, Mar 2008
Coan, K. E.; Shoichet, B. K.
Stoichiometry and Physical Chemistry of Promiscuous Aggregate-Based Inhibitors
J. Am. Chem. Soc.; (Article); 2008; 130(29); 9606-9612.
Das, U. / Molnar, J. / Barath, Z. / Bata, Z. / Dimmock, J.R.
1-[4-(2-Aminoethoxy)phenylcarbonyl]-3,5-bis-(benzylidene)-4-oxopiperidines: A novel series of highly potent revertants of P-glycoprotein associated multidrug resistance
Bioorganic & Medicinal Chemistry Letters, 18, 12, 3484-3487
Dey, F.; Caflisch, A.
Fragment-Based de Novo Ligand Design by Multiobjective Evolutionary Optimization
J. Chem. Inf. Model; 2008; 48(3); 679-690.
Dippe, M. / Mrestani-Klaus, C. / Schierhorn, A. / Ulbrich-Hofmann, R.
Phospholipase D-catalyzed synthesis of new phospholipids with polar head groups
Chemistry and Physics of Lipids, 152 (2), p.71-77, Apr 2008
Ellis, G.L. / Amewu, R. / Hall, C. / Rimmer, K. / Ward, S.A. / O'Neill, P.M.
An efficient route into synthetically challenging bridged achiral 1,2,4,5-tetraoxanes with antimalarial activity
Bioorganic & Medicinal Chemistry Letters, 18 (5), p.1720-1724, Mar 2008
Ertl, P.; Roggo, S.; Schuffenhauer, A.
Natural Product-likeness Score and Its Application for Prioritization of Compound Libraries
J. Chem. Inf. Model; (Article); 2008; 48(1); 68-74.
Feyen, F.; Cachoux, F.; Gertsch, J.; Wartmann, M.; Altmann, K.
Epothilones as Lead Structures for the Synthesis-Based Discovery of New Chemotypes for Microtubule Stabilization
Acc. Chem. Res.; (Article); 2008; 41(1); 21-31.
Jennifer M. Goss and Scott E. Schaus
Enantioselective Synthesis of SNAP-7941: Chiral Dihydropyrimidone Inhibitor of MCH1-R
J. Org. Chem., 2008, 73 (19), pp 7651–7656
Green, F.M. / Dell, E.J. / Gilmore, I.S. / Seah, M.P.
Identification of complex molecules at surfaces: G-SIMS and SMILES fragmentation pathways
International Journal of Mass Spectrometry, 272 (1), p.38-47, Apr 2008
Herschhorn, A.; Oz-Gleenberg, I.; Hizi, A.
Mechanism of Inhibition of HIV-1 Reverse Transcriptase by the Novel Broad-Range DNA Polymerase Inhibitor N-{2-[4-(Aminosulfonyl)phenyl]ethyl}-2-(2-thienyl)acetamide
Biochemistry; (Article); 2008; 47(1); 490-502.
Kapetanovic, I.M.
Computer-aided drug discovery and development (CADDD): In silico-chemico-biological approach
Chemico-Biological Interactions, 171 (2), p.165-176, Jan 2008
Koda, Y. / Liang, M.T. / Blanchfield, J.T. / Toth, I.
In vitro stability and permeability studies of liposomal delivery systems for a novel lipophilic endomorphin 1 analogue
International Journal of Pharmaceutics, 356 (1), p.37-43, May 2008
Loughlin, W.A. / Pierens, G.K. / Petersson, M.J. / Henderson, L.C. / Healy, P.C.
Evaluation of novel Hyphodermin derivatives as Glycogen Phosphorylase a inhibitors
Bioorganic & Medicinal Chemistry, 16 (11), p.6172-6178, Jun 2008
McCalley, D.V. / Neue, U.D.
Estimation of the extent of the water-rich layer associated with the silica surface in hydrophilic interaction chromatography
Journal of Chromatography A, 1192 (2), p.225-229, May 2008
Pati, H.N. / Das, U. / Quail, J.W. / Kawase, M. / Sakagami, H. / Dimmock, J.R. ,
Cytotoxic 3,5-bis(benzylidene)piperidin-4-ones and N-acyl analogs displaying selective toxicity for malignant cells
European Journal of Medicinal Chemistry, 43 (1), p.1-7, Jan 2008
Tan, N.C. / Yu, P. / Kwon, Y.U. / Kodadek, T.
High-throughput evaluation of relative cell permeability between peptoids and peptides
Bioorganic & Medicinal Chemistry, 16 (11), p.5853-5861
Toulmin, A.; Wood, J. M.; Kenny, P. W.
Toward Prediction of Alkane/Water Partition Coefficients
J. Med. Chem.; 2008; 51(13); 3720-3730.
Villoutreix, Bruno O.; Bastard, Karine; Sperandio, Olivier; Fahraeus, Robin; Poyet, Jean-Luc; Calvo, Fabien; Deprez, Benoit; Miteva, Maria A.
In Silico-In Vitro Screening of Protein-Protein Interactions: Towards the Next Generation of Therapeutics
Current Pharmaceutical Biotechnology, Volume 9, Number 2, April 2008 , pp. 103-122(20)
Wiemer, A.J. / Yu, J.S. / Shull, L.W. / Barney, R.J. / Wasko, B.M. / Lamb, K.M. / Hohl, R.J. / Wiemer, D.F.
Pivaloyloxymethyl-modified isoprenoid bisphosphonates display enhanced inhibition of cellular geranylgeranylation
Bioorganic & Medicinal Chemistry, 16 (7), p.3652-3660, Apr 2008
Peter Willett
A bibliometric analysis of the literature of chemoinformatics
Aslib Proceedings, 60, 4-17 (2008)
Xuehe Li, Jeanne M. Link, Svetlana Stekhova, Kevin J. Yagle, Christina Smith, Kenneth A. Krohn, Jonathan F. Tait
Site-Specific Labeling of Annexin V with F-18 for Apoptosis Imaging
Bioconjugate Chem., 2008, 19 (8), pp 1684–1688
Wenli Yang and Britt A. Holmen
Relative Effects of Surfactants and Humidity on Soil/Air Desorption of Chloroacetanilide and Dinitroaniline Herbicides
Environ. Sci. Technol., 2008, 42 (18), pp 6843–6848
R Bartzatt, SLG Cirillo, JD Cirillo
Antibacterial Activity of Dipeptide Constructs of Acetylsalicylic Acid and Nicotinic Acid
Pharmaceutical Science, 14, 105 - 109 (2007)
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Biodegradable Fumarate-Based PolyHIPEs as Tissue Engineering Scaffolds
Biomacromolecules; 2007; 8(12); 3806-3814.
Correa-Basurto, J. / Flores-Sandoval, C. / Marin-Cruz, J. / Rojo-Dominguez, A. / Espinoza-Fonseca, L.M. / Trujillo-Ferrara, J.G.,
Docking and quantum mechanic studies on cholinesterases and their inhibitors
European Journal of Medicinal Chemistry, Jan 2007
Russell F. Christman, Frederic K. Pfaender
Molecular implications of hydrophobic organic partitioning theory
Acta hydrochimica et hydrobiologica 34, 367-374 (2007)
Deschamps, J.D. / Gautschi, J.T. / Whitman, S. / Johnson, T.A. / Gassner, N.C. / Crews, P. / Holman, T.R.
Discovery of platelet-type 12-human lipoxygenase selective inhibitors by high-throughput screening of structurally diverse libraries
Bioorganic & Medicinal Chemistry, 15 (22), 6900-6908, (2007)
Noélia Duarte, Andras Varga, Georg Cherepnev, Rita Radics, Joseph Molnár and Maria-José U. Ferreira
Apoptosis induction and modulation of P-glycoprotein mediated multidrug resistance by new macrocyclic lathyrane-type diterpenoids
Bioorganic & Medicinal Chemistry, 15, 546-554, (2007)
S. R. Euston, P. Hughes, Md. A. Naser and R. E. Westacott
Molecular Dynamics Simulation of the Cooperative Adsorption of Barley Lipid Transfer Protein and cis-Isocohumulone at the Vacuum-Water Interface
Biomacromolecules, 2008, 9 (11), pp 3024–3032
Faller, B. / Ertl, P.
Computational approaches to determine drug solubility
Advanced Drug Delivery Reviews, 59 (7), p.533-545, Jul 2007
Fink, T.; Reymond, J.-L.
Virtual Exploration of the Chemical Universe up to 11 Atoms of C, N, O, F: Assembly of 26.4 Million Structures (110.9 Million Stereoisomers) and Analysis for New Ring Systems, Stereochemistry, Physicochemical Properties, Compound Classes, and Drug Discovery
J. Chem. Inf. Model., 47, 342-353, (2007)
Flieger, J. / Swieboda, R. / Tatarczak, M.
Chemometric analysis of retention data from salting-out thin-layer chromatography in relation to structural parameters and biological activity of chosen sulphonamides
Journal of Chromatography B, Feb 2007
Gómez, Manuel J / Pazos, Florencio / Guijarro, Francisco J / de Lorenzo, Víctor / Valencia, Alfonso
The environmental fate of organic pollutants through the global microbial metabolism
Molecular Systems Biology, 3, p.114-114, 2007
Herschhorn, A.; Lerman, L.; Weitman, M.; Gleenberg, I. O.; Nudelman, A.; Hizi, A.
De Novo Parallel Design, Synthesis and Evaluation of Inhibitors against the Reverse Transcriptase of Human Immunodeficiency Virus Type-1 and Drug-Resistant Variants
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Hupcey, M.A.Z. / Ekins, S.
Improving the drug selection and development process for combination devices
Drug Discovery Today, 12 (19), p.844-852, (2007)
J Jiang, I Kurnikov, NA Belikova, J Xiao, Q Zhao
Structural Requirements for Optimized Delivery, Inhibition of Oxidative Stress, and Antiapoptotic Activity of Targeted NitroxidesFormula
Journal of Pharmacology and Experimental Therapeutics, 350, 1050-1060 (2007)
Gregory Kaler, David M. Truong, Akash Khandelwal, Megha Nagle, Satish A. Eraly, Peter W. Swaan, and Sanjay K. Nigam
Structural variation governs substrate specificity for organic anion transporters (oat) homologs: potential remote sensing by oat family members
J. Biol. Chem, 10.1074/jbc.M703467200 (2007)
S. Güniz Küçükgüzel, Ilkay Küçükgüzel, Esra Tatar, Sevim Rollas, Fikrettin Sahin,Medine Güllüce, Erik De Clercq and Levent Kabasakal
Synthesis of some novel heterocyclic compounds derived from diflunisal hydrazide as potential anti-infective and anti-inflammatory agents
European Journal of Medicinal Chemistry, 42, 893-901 (2007)
Y Lee, N Bharatham, K Bharatham, KW Lee
Adenosine Kinase Inhibitor Design Based on Pharmacophore Modeling
Bull. Korean Chem. Soc, (2007)
Lou, S.; Dai, P.; Schaus, S. E.
Asymmetric Mannich Reaction of Dicarbonyl Compounds with -Amido Sulfones Catalyzed by Cinchona Alkaloids and Synthesis of Chiral Dihydropyrimidones
J. Org. Chem.; (Article); 2007; 72(26); 9998-10008.
Marwaha, A. / Goel, R.K. / Mahajan, M.P.
PASS-predicted design, synthesis and biological evaluation of cyclic nitrones as nootropics
Bioorganic & Medicinal Chemistry Letters, 17 (18), p.5251-5255, (2007)
CA Motti, ML Bourguet-Kondracki, A Longeon, JR et al
Comparison of the Biological Properties of Several Marine Sponge-Derived Sesquiterpenoid Quinones
Molecules, 12, 1376 (2007)
Cherie A. Motti, David G. Bourne, James N. Burnell, Jason R. Doyle, Dianne S. Haines, Catherine H. Liptrot, Lyndon E. Llewellyn, Shilo Ludke, Andrew Muirhead, and Dianne M. Tapiolas
Screening Marine Fungi for Inhibitors of the C4 Plant Enzyme Pyruvate Phosphate Dikinase: Unguinol as a Potential Novel Herbicide Candidate
Applied and Environmental Microbiology, 73, 1921-1927, 2007
Hari N. Pati; Umashankar Das; Erik De Clercq; Jan Balzarini; Jonathan R. Dimmock
Molecular modifications of 2-arylidene-1-indanones leading to increased cytotoxic potencies
Journal of Enzyme Inhibition and Medicinal Chemistry, 22, 37-42 (2007)
Pearson, A. R.; Elmore, B. O.; Yang, C.; Ferrara, J. D.; Hooper, A. B.; Wilmot, C. M.
The Crystal Structure of Cytochrome P460 of Nitrosomonas europaea Reveals a Novel Cytochrome Fold and Heme-Protein Cross-link
Biochemistry; 46(28); 8340-8349 (2007)
Schneider, M.J. / Braden, S.E. / Reyes-Herrera, I. / Donoghue, D.J.
Simultaneous determination of fluoroquinolones and tetracyclines in chicken muscle using HPLC with fluorescence detection
Journal of Chromatography B, 846, 8-13, (2007)
Schuffenhauer, A.; Brown, N.; Ertl, P.; Jenkins, J. L.; Selzer, P.; Hamon, J.
Clustering and Rule-Based Classifications of Chemical Structures Evaluated in the Biological Activity Space
J. Chem. Inf. Model., 47, 325-336 (2007)
Schuffenhauer, A.; Ertl, P.; Roggo, S.; Wetzel, S.; Koch, M. A.; Waldmann, H.
The Scaffold Tree - Visualization of the Scaffold Universe by Hierarchical Scaffold Classification
J. Chem. Inf. Model., 47, 47-58 (2007)
Smith, J.A. / Maloney, D.J. / Hecht, S.M. / Lannigan, D.A.
Structural basis for the activity of the RSK-specific inhibitor, SL0101
Bioorganic ∓ Medicinal Chemistry, 15, p.5018-5034, (2007)
Manish Sud, Eoin Fahy, Dawn Cotter, Alex Brown, Edward A. Dennis, Christopher K. Glass, Alfred H. Merrill, Jr, Robert C. Murphy, Christian R. H. Raetz, David W. Russell and Shankar Subramaniam
LMSD: LIPID MAPS structure database
Nucleic Acids Research 35(Database issue):D527-D532 (2007)
Swarna, V.M. / Undem, B.J. / Korlipara, V.L.
Design and synthesis of 3,5-disubstituted benzamide analogues of DNK333 as dual NK1/NK2 receptor probes
Bioorganic & Medicinal Chemistry Letters, Feb 2007
M. SWITALA, R. HRYNYK, A. SMUTKIEWICZ, K. JAWORSKI, P. PAWLOWSKI, P. OKONIEWSKI, T. GRABOWSKI, J. DEBOWY
Pharmacokinetics of florfenicol, thiamphenicol, and chloramphenicol in turkeys
Journal of Veterinary Pharmacology and Therapeutics 30 (2), 145-150 (2007).
Bruno O. Villoutreix,; Nicolas Renault,; David Lagorce,; Olivier Sperandio,; Matthieu Montes,; Maria A. Miteva,
Free Resources to Assist Structure-Based Virtual Ligand Screening Experiments
Current Protein and Peptide Science, 8, 381-411, 2007
Wang, H.; Klinginsmith, J.; Dong, X.; Lee, A. C.; Guha, R.; Wu, Y.; Crippen, G. M.; Wild, D. J.
Chemical Data Mining of the NCI Human Tumor Cell Line Database
J. Chem. Inf. Model. 47(6); 2063-2076 (2007)
Zhao, M. / Li, Z. / Wu, Y. / Tang, Y.R. / Wang, C. / Zhang, Z. / Peng, S.
Studies on logP, retention time and QSAR of 2-substituted phenylnitronyl nitroxides as free radical scavengers
European Journal of Medicinal Chemistry, 42 (7), p.955-965, Jul 2007
Fréderic Cachoux, Thomas Isarno,, Markus Wartmann, Karl-Heinz Altmann
Total Synthesis and Biological Assessment of Cyclopropane-Based Epothilone Analogues - Modulation of Drug Efflux through Polarity Adjustments
Synlett 1384-1388 (2006)
R. Bartzatt and L. Donigan
Applying Pattern Recognition Methods to Analyze the Molecular Properties of
a Homologous Series of Nitrogen Mustard Agents
AAPS PharmSciTech, 7, Article 35, (2006)
A. Bijev
New Heterocyclic Hydrazones in the Search for Antitubercular Agents: Synthesis and In Vitro Evaluations
Letters in Drug Design & Discovery, 3, 506-512(7) (2006)
Nagakumar Bharatham, Kavitha Bharatham, Keun Woo Lee
Pharmacophore identification and virtual screening for methionyl-tRNA synthetase inhibitors
Journal of Molecular Graphics and Modelling xxx (2006) xxx–xxx (2006)
Adriana Bocheva, Atanas Bijev, Atanas Nankov
Further Evaluation of a Series of Anti-Inflammatory N-Pyrrolylcarboxylic Acids: Effects on the Nociception in Rats
Archiv der Pharmazie, 339, 141-144 (2006)
Carpy, A. J. M.; Marchand-Geneste, N.
Structural e-bioinformatics and drug design
SAR and QSAR in Environmental Research, 17, 1-10 (2006)
Ron Caspi, Hartmut Foerster1, Carol A. Fulcher, Rebecca Hopkinson, John Ingraham, Pallavi Kaipa, Markus Krummenacker, Suzanne Paley, John Pick, Seung Y. Rhee, Christophe Tissier, Peifen Zhang and Peter D. Karp
MetaCyc: a multiorganism database of metabolic pathways and enzymes
Nucleic Acids Research, Vol. 34, Database issue D511-D516 (2006)
Jeong-Yun Choi and F. Peter Guengerich
Kinetic Evidence for Inefficient and Error-prone Bypass across Bulky N2-Guanine DNA Adducts by Human DNA Polymerase
Journal Biological Chemistry, 281,12315-12324, (2006)
Peter Ertl, Stephen Jelfs, Jörg Mühlbacher, Ansgar Schuffenhauer, and Paul Selzer
Quest for the Rings. In Silico Exploration of Ring Universe To Identify Novel Bioactive Heteroaromatic Scaffolds
Journal of Medicinal Chemistry, 49, 4568-4573 (2006)
Matheus P. Freitas
MIA-QSAR modelling of anti-HIV-1 activities of some 2-amino-6-arylsulfonylbenzonitriles and their thio and sulfinyl congeners
Organic & Biomolecular Chemistry, 4, 1154-1159 (2006)
Werner J. Geldenhuysa, Kevin E. Gaasch, Mark Watsonb, David D. Allena and Cornelis J. Van der Schyf
Optimizing the use of open-source software applications in drug discovery
Drug Discovery Today, 11, 127-132 (2006)
Guida, X. / Jianhua, H. / Xiaomin, L.
Synthesis and QSAR studies of novel 1-substituted-2-aminobenzimidazoles derivatives
European Journal of Medicinal Chemistry, 41, 1080-1083 (2006)
Hou, Cai-Xia, Dirk, Lynnette M. A., Goodman, Jack P., Williams, Mark A.
Metabolism of the peptide deformylase inhibitor actinonin in tobacco
Weed Science, 54, 246-254 (2006)
J. Jaganatharaja and R. Gowthaman
Computational screening of inhibitors for HIV-1 integrase using a receptor based pharmacophore model
Bioinformation, 1, 112-117 (2006)
Jerzy Jankun, Ansari M. Aleem, Sylvia Malgorzewicz, Maria Szkudlarek, Maria I. Zavodszky, David L. DeWitt, Michael Feig, Steven H. Selman and Ewa Skrzypczak-Jankun
Synthetic curcuminoids modulate the arachidonic acid metabolism of human platelet 12-lipoxygenase and reduce sprout formation of human endothelial cells
Molecular Cancer Therapeutics 5, 1371-1382 (2006)
Justin Klekota, Frederick P. Roth 4 and Stuart L. Schreiber
Query Chem: a Google-powered web search combining text and chemical structures
Bioinformatics, 22, 1670-1673 (2006)
J. Thomas Leonard and Kunal Roy
QSAR by LFER model of HIV protease inhibitor mannitol derivatives using FA-MLR, PCRA, and PLS techniques
Bioorganic & Medicinal Chemistry, 14, 1039-1046 (2006)
J. Thomas Leonard, Kunal Roy
On Selection of Training and Test Sets for the Development of Predictive QSAR models
QSAR & Combinatorial Science, 25, 235-251 (2006)
Yi Lu and Stephen Freeland
Testing the Potential for Computational Chemistry to Quantify Biophysical Properties of the Non-Proteinaceous Amino Acids
Astrobiology, 6, 606-624 (2006)
Adeel Malik, Hemajit Singh, Munazah Andrabi, Syed Akhtar Husain and Shandar Ahmad
Databases and QSAR for Cancer Research
Cancer informatics 2, 99-111, (2006)
I. Malík, E. Sedlárová, J. Csöllei, F. Andriamainty, P. Kurfürst and J. Vanco
Synthesis, spectral description, and lipophilicity parameters determination of phenylcarbamic acid derivatives with integrated N-phenylpiperazine moiety in the structure
Chemical Papers 60, 42-47, (2006)
Mandic Z, Gabelica V.
Ionization, lipophilicity and solubility properties of repaglinide
Journal of Pharmaceutical and Biomedical Analysis, 41, 866-871 (2006)
Maria A. Miteva, Stephanie Violas, Matthieu Montes, David Gomez, Pierre Tuffery, and Bruno O. Villoutreix
FAF-Drugs: free ADME/tox filtering of compound collections
Nucleic Acid Research, 34, W738-W744 (2006)
Patel, H.J. / Sarra, J. / Caruso, F. / Rossi, M. / Doshi, U. / Stephani, R.A.
Ionization, lipophilicity and solubility properties of repaglinide
Bioorganic ∓ Medicinal Chemistry Letters, 16, 4644-4647 (2006)
Vincent Pradines, Sabrina Despoux, Catherine Claparols, Nathalie Martins, Jean-Claude Micheau, Dominique Lavabre, Véronique Pimienta
Partition of dissociable compounds in two-phase liquid systems: a theoretical and experimental study
Journal of Physical Organic Chemistry, 19, 350 - 358 (2006)
A. Pyka and M. Babuska
Lipophilicity of Selected Steroid Compounds. I. Investigations on RP18W Stationary Phase by RP-HPTLC
Journal of Liquid Chromatography & Related Technologies, 29, 1891-1903 (2006)
Seedher, N., Bhatia, S.
Reversible binding of celecoxib and valdecoxib with human serum albumin using fluorescence spectroscopic technique
Pharmacological Research, 54, 77-84 (2006)
Palwinder Singh and Kamaldeep Paul
Studies of interactions between uracil-based hybrid molecules and P-glycoprotein—Search for multidrug resistance modulators
Bioorganic & Medicinal Chemistry, 21, 7183-7186 (2006)
Skrzypczak-Jankun, E., Borbulevych, O.Y., Zavodszky, M.I., Baranski, M.R., Padmanabhan, K., Petricek, V., Jankun, J.
Effect of crystal freezing and small-molecule binding on internal cavity size in a large protein: X-ray and docking studies of lipoxygenase at ambient and low temperature at 2.0 Å resolution
Acta Crystallographica, D62, 766-775 (2006)
Mahender Kumar Singh, Shilpy Srivastava, G.P.S. Raghava and Grish C. Varshney
HaptenDB: a comprehensive database of haptens, carrier proteins and anti-hapten antibodies
Bioinformatics 22, 253-255 (2006)
Smith, J.A. / Maloney, D.J. / Clark, D.E. / Xu, Y. / Hecht, S.M. / Lannigan, D.A.,
Influence of rhamnose substituents on the potency of SL0101, an inhibitor of the Ser/Thr kinase, RSK
Bioorganic & Medicinal Chemistry, 14, 6034-6042, (2006)
Yan, L.; Bertarelli, D. C. G.; Hayallah, A. M.; Meyer, H.; Klotz, K.-N.; Muller, C. E.
A New Synthesis of Sulfonamides by Aminolysis of p-Nitrophenylsulfonates Yielding Potent and Selective Adenosine A2B Receptor Antagonists
Journal of Medicinal Chemistry, 49, 4384-4391 (2006)
Yoon CH, Kim SJ, Shin BS, Lee KC, Yoo SD.
Rapid Screening of Blood-Brain Barrier Penetration of Drugs Using the Immobilized Artificial Membrane Phosphatidylcholine Column Chromatography
Journal of Biomolecular Screening, 11, 13-20 (2006)
R.L. Bartzatt
Applying pattern recognition methods and structure property correlations to determine drug carrier potential of nicotinic acid and analogize to dihydropyridine
European Journal of Pharmaceutics and Biopharmaceutics, 59, 63-71 (2005)
R.L. Bartzatt
Synthesis and Properties of Two Antineoplastic Methanesulfonate Agents Utilizing Folic Acid and Triethanolamine
Letters in Drug Design & Discovery, 2, 260-265 (2005)
R.L. Bartzatt
Utilizing a D-Amino Acid as a Drug Carrier for Antineoplastic Nitrogen Mustard Groups
Drug Delivery, 12, 141-147 (2005)
S.J. Coles, N.E. Day, P. Murray-Rust, H.S. Rzepa, Y. Zhang
Enhancement of the Chemical Semantic Web through InChIfication
Organic & Biomolecular Chemistry, 1832-1834 (2005)
Congiu, C.; Cocco, M. T.; Lilliu, V.; Onnis, V.;
New Potential Anticancer Agents Based on the Anthranilic Acid Scaffold. Synthesis and Evaluation of Biological Activity
J. Med. Chem., 48, 8245-8252 (2005)
T. Fink, H. Bruggesser, J.-L. Reymond
Virtual Exploration of the Small-Molecule Chemical Universe Below 160 Daltons
Angewandte Chemie International Edition, 44, 1504-1508 (2005)
P.M. Fischer
Protein-Protein Interactions in Drug Discovery
Drug Design Reviews - Online, 2, 179-207 (2005)
F. Habens, N. Srinivasan, F. Oakley, D. A. Mann, A. Ganesan and G. Packham
Novel sulfasalazine analogues with enhanced NF-kB inhibitory and apoptosis promoting activit
Apoptosis, 10, 481 - 491 (2005)
Hadda, T. B.; Kotchevar, A. T.; Daoudi, M.; Bennani, B.; Larbi, N. B.; Kerbal, A
Anti-tumour Activity of Some Polydentate N-Ligands: N,N-bis-(3- Substituted-5-Methylpyrazol-1yl Methyl) Arylamines and N,N,N',N'-Tetra- [(3-Substituted-5-Methylpyrazol-1yl] Para-Phenylenediamines
Letters in Drug Design & Discovery, 2, 584 - 589 (2005)
D.S. Haines, J.N. Burnell, J.R. Doyle, L.E. Llewellyn, C.A. Motti, D.M. Tapiolas
Translation of in Vitro Inhibition by Marine Natural Products of the C4 Acid Cycle Enzyme Pyruvate Pi Dikinase to in Vivo C4 Plant Tissue Death
Journal of Agricultural and Food Chemistry, 53, 3856-3862 (2005)
J.J. Irwin, B.K. Shoichet
ZINC - A Free Database of Commercially Available Compounds for Virtual Screening
Journal of Chemical Information and Modeling, 45, 177-182 (2005)
M.A. Koch, A. Schuffenhauer, M. Scheck, S. Wetzel, M. Casaulta, A. Odermatt, P. Ertl and H. Waldmann
Charting biologically relevant chemical space: A structural classification of natural products (SCONP)
PNAS, 102, 17272-17277 (2005)
J. Thomas Leonard and Kunal Roy
Comparative QSAR modeling of CCR5 receptor binding affinity of substituted 1-(3,3-diphenylpropyl)-piperidinyl amides and ureas
Bioorganic & Medicinal Chemistry Letters, 16, 4467-4474 (2005)
C. Liao, B. Liu, L. Shi, J. Zhou and X.-P. Lu
Construction of a virtual combinatorial library using SMILES strings to discover potential structure-diverse PPAR modulators
European Journal of Medicinal Chemistry, 40, 632-640 (2005)
Mahadevan, Daruka; Shirahatti, Nikhil
Strategies for Targeting the Multidrug Resistance-1 (MDR1)/P-gp Transporter in Human Malignancies
Current Cancer Drug Targets, 4, 445-455 (2005)
S. Mohamad, P. Ibrahim, A. Sadikun, Ha. Wahab
Bactericidal activity of isoniazid and its alkyl hydrophobic derivatives against Mycobacterium avium
5th International Symposium on Antimicrobial Agents and Resistance, Seoul, Korea, April 2005
C. Mueller
Applying Visual Similarity Matrices to Chemical Databases
Indiana University, Open System Labs, Research Report
J.A. Rothwell, A.J. Day, M.R.A. Morgan
Experimental Determination of Octanol-Water Partition Coefficients of Quercetin and Related Flavonoids
Journal of Agricultural and Food Chemistry, 53, 4355-4360 (2005)
P. Sharma, M.V.S. Varma, H.P.S. Chawla and R. Panchagnula
Relationship between lipophilicity of BCS class III and IV drugs and the functional activity of peroral absorption enhancers
Il Farmaco, 60, 870-873 (2005)
Shun Su, Dayle E. Acquilano, Jeevanandam Arumugasamy, Aaron B. Beeler, Erin L. Eastwood, Joshua R. Giguere, Ping Lan, Xiaoguang Lei, Geanna K. Min, Adam R. Yeager, Ya Zhou, James S. Panek, John K. Snyder, Scott E. Schaus,* and John A. Porco, Jr.
Convergent Synthesis of a Complex Oxime Library Using Chemical Domain Shuffling
Org. Lett. 7, 2751-2754 (2005)
D.S. Tan
Diversity-oriented Synthesis: Exploring the Intersections between Chemistry and Biology
Nature Chemical Biology 1, 74-84 (2005)
I. V. Tetko
Computing chemistry on the web
Drug. Disc. Today 10, 22, 1497-1500 (2005)
Tetko IV, Gasteiger J, Todeschini R, Mauri A, Livingstone D, Ertl P, Palyulin VA, Radchenko EV, Zefirov NS, Makarenko AS, Tanchuk VY, Prokopenko VV.
Virtual Computational Chemistry Laboratory – Design and Description
Journal of Computer-Aided Molecular Design, 19, 1573-4951 (2005)
M.V.S. Varma, K. Sateesh, R. Panchagnula
Functional Role of P-Glycoprotein in Limiting Intestinal Absorption of Drugs: Contribution of Passive Permeability to P-Glycoprotein Mediated Efflux Transport
Molecular Pharmaceutics, 2, 12-21 (2005)
B. White, I. Perna, R. Carlson
Software for Teaching Structure-Hydrophobicity Relationships
Biochemistry and Molecular Biology Education, 33, 65-70 (2005)
Prana Biotechnology, Ltd.
Neurologically Active Compounds
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Synthesis and Alkylation Activity of a Nitrogen Mustard Agent to Penetrate the Blood-Brain Barrier
Drug Delivery, 11, 19-26 (2004)
R. Bartzatt
Evaluation of Pyridine-3-Carboxylic Acid as a Drug Carrier by Utilizing Multivariate Methods, Structure Property Correlations, and Pattern Recognition Techniques
Receptors and Channels, 10, 61-71 (2004)
R. Bartzatt, S.L.G. Cirillo, J.D. Cirillo
Molecular Properties and Antibacterial Activity of the Methyl and Ethyl Ester Derivatives of Ampicillin
Physiol. Chem. Phys. & Med. NMR 36, 85-94 (2004)
R. Bartzatt, L. Donigan
Two Identical Twin Nitrogen Mustard Agents that Express Rapid Alkylation Activity at Physiological pH 7.4 and 37°C
Letters in Drug Design & Discovery, 1, 78-83 (2004)
M.T.D. Cronin, D.A. Livingstone (eds)
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Predicting Chemical Toxicity and Fate, Taylor & Francis 2004
P. Ertl, P. Selzer and J. Mühlbacher
Web-based cheminformatics tools deployed via corporate Intranets
Drug Discovery Today, BIOSILICO, 2, 201-207 (2004)
J. Gasteiger, M. Reitz, O. Sacher
Multidimensional Exploration Into Biochemicl Pathways
Proceedings of the International Beilstein Workshop Bozen 2004
M. Maeda
3DMET: A Database of Three-Dimensional Structures of Natural Metabolites
Journal of Japanese Society for Bioinformatics, (2004)
M. Medic-Saric, A. Mornar, I. Jasprica
Lipophilicity Study of Salicylamide
Acta Pharmacautica, 54, 91-101 (2004)
A. Pola, K. Michalak, A. Burliga, N. Motohashi, M. Kawase
Determination of lipid bilayer/water partition coefficient of new phenothiazines using the second derivative of absorption spectra method
European Journal of Pharmaceutical Sciences, 21, 421-427 (2004)
M. Reitz, O. Sacher, A. Tarkhov, D. Trümbach, J. Gasteiger
Enabling the exploration of biochemical pathways
Organic & Biomolecular Chemistry, 22, 3226-3237 (2004)
M. Smiesko, E. Benfenati
Predictive Models for Aquatic Toxicity of Aldehydes Designed for Various Model Chemistries
Journal of Chemical Information and Computer Sciences, 44, 976-984 (2004)
Prana Biotechnology, Ltd.
8-Hydroxy Quinoline Derivatives
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Synthesis and Activity of an Anti-Neoplastic Aromatic Nitrogen Mustard Agent that Alkylates Nucleophiles at 37°C and pH 7.4
Preclinica 1, 127-132 (2003)
R. Bartzatt, S.L.G. Cirillo, J.D. Cirillo, L. Donigan
Bifunctional constructs of aspirin and ibuprofen (non-steroidal anti-inflammatory drugs; NSAIDs) that express antibacterial and alkylation activities
Biotechnology and Applied Biochemistry, 37, 273-282 (2003)
R. Bartzatt, L. Donigan
A Bifunctional Alkylating Nitrogen Mustard Agent that Utilizes Barbituric Acid as Carrier Drug with the Potential for Crossing the Brain-Blood Barrier
Receptors and Channels, 9, 309-313 (2003)
R Bartzatt, C Malesa
Synthesis, Structural Analysis and Antibacterial Activity of a Butyl Ester Derivative of Ampicillin
Chemotherapy, 49, 213-221 (2003)
N. Benchat, B. El-Bali, S. Abouricha, M. Moueqqit, M. Mimouni, T. Ben-Hadda
Impact of Dimroth Rearrangement on anti-Tuberculosis Activity of 3-armed-Imidazo [1, 2-a]Pyrimidines IMP (-Pyridines) IP
Preprint medichem/0301001 (2003)
A.J.M. Carpy, N. Marchand-Geneste
e-Molecular shapes and properties
SAR and QSAR in Environmental Research, 14, 329-337 (2003)
D. Cavalla
The management of chemical and biological information
Current Opinion in Drug Discovery & Development, 6, 294-295 (2003)
R.G. Gann
Next Generation Fire Supression Technology Program
NIST Technical Note 1451, January (2003)
J. Gasteiger, T. Engel
Chemoinformatics: A Textbook
Wiley-VCH, Weinheim, 2003
D.J. Livingstone
Theoretical Property Predictions
Current Topics in Medicinal Chemistry, 3, 1171-1192 (2003)
J.D. Mather, R.E. Tapscott
Tropodegradable and Other Environmentally Acceptable Flame Extinguishants
NIST Special Publication 984-1 (2003)
N. Seedher, S. Bhatia
Solubility Enhancement of Cox-2 Inhibitors Using Various Solvent Systems
AAPS PharmSciTech, 4, 1-9 (2003)
L. Terfloth
Calculation of Structure Descriptors
Chemoinformatics, Eds: Prof. Dr. Johann Gasteiger, Dr. Thomas Engel, Wiley-VCH (2003)
I.V. Tetko
The WWW as a Tool to Obtain Molecular Parameters
Mini Reviews in Medicinal Chemistry, 3, 809-820 (2003)
P. Watson, M. Verdonk, M.J. Hartshorn
A web-based platform for virtual screening
Journal of Molecular Graphics and Modelling, 22, 71-82 (2003)
M.A. Osmond
Applications of data mining in chemoinformatics: Hydra – Chemistry SOAP Services
MSc Project Report, Imperial College, London (2002)