ChemAxon - Software Solutions and Services for Chemistry & Biology

Total posts by Calculator Plugins (logP logD pKa etc...): 404

publication · 8 years ago

Structural Simplification of Bioactive Natural Products with Multicomponent Synthesis. 3. Fused Uracil-Containing Heterocycles as Novel Topoisomerase-Targeting Agents

by Cristian Bologa, Róbert Kiss, Nikolai M. Evdokimov, Severine Van Slambrouck, Petra Heffeter, Lee Tu, Benjamin Le Calve, Delphine Lamoral-Theys, Carla J. Hooten, Pavel Y. Uglinskii, Snezna Rogelj, Wim F. A. Steelant, Walter Berger, Jeremy J. Yang, Alexander Kornienko, Igor V. Magedov (New Mexico Institute of Mining and Technology)

publication · 8 years ago

Synthesis and Antiprotozoal Activity of N-Alkoxy Analogues of the Trypanocidal Lead Compound 4,4'-Bis(imidazolinylamino)diphenylamine with Improved Human Blood-Brain Barrier Permeability

by Reto Brun, Lidia Nieto, Ainhoa Mascaraque, Florence Miller, Fabienne Glacial, Carlos Rios Martinez, Marcel Kaiser, Christophe Dardonville (University of Basel, Université Paris Descartes (Paris 5), Instituto de Química Médica - CSIC, Centre National pour la Recherche Scientifique (CNRS), Institut National de la Santé et de la Recherche Médicale (INSERM), Swiss Tropical and Public Health Institute)

publication · 8 years ago

Docking-Based Comparative Intermolecular Contacts Analysis as New 3-D QSAR Concept for Validating Docking Studies and in Silico Screening: NMT and GP Inhibitors as Case Studies

by Mutasem O. Taha, Maha Habash, Zeina Al-Hadidi, Amal Al-Bakri, Khaled Younis, Suhaib Sisan (University of Jordan)

publication · 8 years ago

CSAR Scoring Challenge Reveals the Need for New Concepts in Estimating Protein-Ligand Binding Affinity

by Fedor N. Novikov, Alexey A. Zeifman, Oleg V. Stroganov, Viktor S. Stroylov, Val Kulkov, Ghermes G. Chilov (MolTech Ltd., N.D.Zelinsky Institute of Organic Chemistry, BioMolTech Corp.)

publication · 8 years ago

Quantitative Approaches to Structure-Activity Relationships

by Han van de Waterbeemd, Sally Rose (QSAR and Modeling Society)

publication · 8 years ago

Chapter 5.25 In Silico Prediction of Ionization

by Robert Fraczkiewicz (Simulations Plus)

publication · 8 years ago

Chapter 5.27 Rule-Based Systems to Predict Lipophilicity

by Igor V. Tetko, David J. Livingstone (Institute of Bioorganic and Petrochemistry, ChemQuest)

publication · 8 years ago

Chemoinformatics: Theory, Practice and Products; Chapter 2.7

by Barry Bunin, Jurgen Bajorath, Brian Siesel, Guillermo Morales (Collaborative Drug Discovery, University of Bonn)

publication · 8 years ago

Ligand-Based Models for the Isoform Specificity of Cytochrome P450 3A4, 2D6, and 2C9 Substrates

by Lothar Terfloth, Bruno Bienfait, Johann Gasteiger (Universität Erlangen-Nürnberg, Molecular Networks GmbH)

publication · 8 years ago

Novel N2-Substituted Pyrazolo[3,4-d]pyrimidine Adenosine A3 Receptor Antagonists: Inhibition of A3-Mediated Human Glioblastoma Cell Proliferation

by Barbara Cosimelli, Concettina La Motta, Silvia Salerno, Francesca Simorini, Sabrina Taliani, Anna Maria Marini, Federico Da Settimo, Luciana Marinelli, Vittorio Limongelli, Ettore Novellino, Giovanni Greco, Claudia Martini, Laura Mugnaini, Sandro Cosconati, Osele Ciampi, Simona Daniele, Maria Letizia Trincavelli (Università degli Studi di Pisa)

publication · 8 years ago

Novel Irreversible Fluorescent Probes Targeting the 18 kDa Translocator Protein: Synthesis and Biological Characterization

by Barbara Cosimelli, Concettina La Motta, Silvia Salerno, Francesca Simorini, Sabrina Taliani, Anna Maria Marini, Federico Da Settimo, Ettore Novellino, Eleonora Da Pozzo, Marusca Bellandi, Sara Bendinelli, Isabella Pugliesi, Giovanni Greco, Claudia Martini (Università degli Studi di Pisa)

publication · 8 years ago

Molecular Modeling Approaches for the Prediction of the Nonspecific Binding of Drugs to Hepatic Microsomes

by Matthew J. Sykes, Michael J. Sorich, John O. Miners (Flinders University, Flinders Medical Centre)

publication · 8 years ago

Sorption and Related Properties of the Swine Antibiotic Carbadox and Associated N-Oxide Reduced Metabolites

by Linda S. Lee, Stephen A. Sassman, Troy J. Strock (Purdue University)

publication · 8 years ago

Prediction of Partial Molar Volumes of Amino Acids and Small Peptides: Counting Atoms versus Topological Indices

by Suman Sirimulla, Maricarmen Lerma, William C. Herndon (University of Texas at El Paso)

publication · 8 years ago

Effect of the minor ABA metabolite 7'-hydroxy-ABA on Arabidopsis ABA 8'-hydroxylase CYP707A3

by Yasushi Todoroki, Masaharu Mizutani, Nobuhiro Hirai, Hajime Shimomura, Hideo Etoh (Shizuoka University)

publication · 8 years ago

Prediction of intestinal absorption and metabolism of pharmacologically active flavones and flavanones

by Hugo Serra, T. Mendes, Ana Luisa Simplicio, Maria do Rosário Bronze (IBET/ITQB)

publication · 8 years ago

Virtual Fragment Docking by Glide: a Validation Study on 190 Protein-Fragment Complexes

by Márk Sándor, Róbert Kiss, György M. Keserű (Richter Gedeon)

publication · 8 years ago

Data Fusion of Similarity and Dissimilarity Measurements Using Wiener-Based Indices for the Prediction of the NPY Y5 Receptor Antagonist Capacity of Benzoxazinones

by Irene Luque Ruiz, Manuel Urbano-Cuadrado, Miguel Ángel Gómez-Nieto (University of Cordoba)

publication · 8 years ago

Synthesis, docking studies and anti-inflammatory activity of 4,5,6,7-tetrahydro-2H-indazole derivatives

by Antonio Macchiarulo, Ornelio Rosati, Massimo Curini, Maria Carla Marcotullio, Marina Perfumi, Laura Mattioli, Francesco Rismondo, Giancarlo Cravotto (Università degli Studi di Perugia)

publication · 8 years ago

Epithelialization of hydrogels achieved by amine functionalization and co-culture with stromal cells

by Stephen Rimmer, Claire Johnson, Bojun Zhao, Joyleen Collier, Louisa Gilmore, Subodh Sabnis, Paul Wyman, Christopher Sammon, Nigel J. Fullwood, Sheila MacNeil (University of Sheffield)

publication · 8 years ago

Oxygen and phosphorus enriched carbons from lignocellulosic material

by Alexander M. Puziy, Olga I. Poddubnaya, Amelia Martinez-Alonso, Alberto Castro-Muniz, Fabian Suarez-García, Juan M.D. Tascon (Institute for Sorption and Problems of Endoecology, Instituto Nacional del Carbón)

publication · 8 years ago

Malaria-Infected Mice Are Cured by Oral Administration of New Artemisinin Derivatives

publication · 8 years ago

Electronically stabilized versions of the antimalarial acetal trioxanes artemether and artesunate

by Gary H. Posner, Alvin S. Kalinda, William Maio (Johns Hopkins University)

publication · 8 years ago

Low-Calcemic, Highly Antiproliferative, 23-Oxa Ether Analogs of the Natural Hormone 1?,25-Dihydroxyvitamin D3:? Design, Synthesis, and Preliminary Biological Evaluation

by Kimberly S. Petersen, Patrick M. Dolan, Thomas W. Kensler, Sara Peleg, Gary H. Posner (Johns Hopkins University)

publication · 8 years ago

An Analysis of the Binding Efficiencies of Drugs and Their Leads in Successful Drug Discovery Programs

by Emanuele Perola (Vertex Pharmaceuticals)

publication · 8 years ago

Modeling and synthesis of novel tight-binding inhibitors of cytochrome P450 2C9

by Chi-Chi Peng, Tom Rushmore, Gregory J. Crouch, Jeffrey P. Jones (Washington State University)

publication · 8 years ago

Cytochrome P450 2C9 Type II Binding Studies on Quinoline-4-Carboxamide Analogues

by Chi-Chi Peng, Jonathan L. Cape, Tom Rushmore, Gregory J. Crouch, Jeffrey P. Jones (Washington State University)

publication · 8 years ago

Biodegradation of mono-alkyl phthalate esters in natural sediments

by S. Victoria Otton, Srinivas Sura, Joel Blair, Michael G. Ikonomou, Frank A.P.C. Gobas (Simon Fraser University)

publication · 8 years ago

Electrochemical consideration on the optimum pH of bilirubin oxidase

by Kaori Otsuka, Takayasu Sugihara, Yoshio Tsujino, Toshiyuki Osakai, Eiichi Tamiya (Osaka University)

publication · 8 years ago

Bioinformatics for Lipidomics

by Eoin Fahy, Dawn Cotter, Robert Byrnes, Manish Sud, Andrea Maer, Joshua Li, David Nadeau, Yihua Zhau, Shankar Subramaniam (University of California San Diego)

publication · 8 years ago

Application of RP-TLC technique for the determination of dissociation constants of 1-substituted pyrrolidin-2-one derivatives

by Katarzyna Kulig, Karolina Rybicka, Barbara Malawska (Jagiellonian University)

publication · 8 years ago

QSAR study of imidazoline antihypertensive drugs

by Katarina M. Nikolic, Slavica Filipic, Danica Agbaba (University of Belgrade)

publication · 8 years ago

QSAR study of α-tocopherol derivatives with chemotherapeutic activity against human breast cancer cells

by Katarina M. Nikolic (University of Belgrade)

publication · 8 years ago

Design and QSAR study of analogs of γ-tocotrienol with enhanced antiproliferative activity against human breast cancer cells

by Katarina M. Nikolic, Danica Agbaba (University of Belgrade)

publication · 8 years ago

Design and QSAR study of analogs of α-tocopherol with enhanced antiproliferative activity against human breast adenocarcinoma cells

by Katarina M. Nikolic (University of Belgrade)

publication · 8 years ago

Quantitative structure-imprinting factor relationship of molecularly imprinted polymers

by Chanin Nantasenamat, Thanakorn Naenna, Virapong Prachayasittikul, Chartchalerm Isarankura Na Ayudhya (Mahidol University)

publication · 8 years ago

Anionic pH-sensitive pegylated lipoplexes to deliver DNA to tumors

by Nathalie Mignet, Daniel Scherman, Cyrille Richard, Johanne Seguin, Celine Largeau, Michel Bessodes (École Nationale Supérieure de Chimie de Paris, Université Paris Descartes (Paris 5), Centre National pour la Recherche Scientifique (CNRS), Institut National de la Santé et de la Recherche Médicale (INSERM))

publication · 8 years ago

The thermodynamic dissociation constants of the anticancer drugs camptothecine, 7-ethyl-10-hydroxycamptothecine, 10-hydroxycamptothecine and 7-ethylcamptothecine by the least-squares nonlinear regression of multiwavelength spectrophotometric pH-titration data

by Milan Meloun, Sylva Bordovska, Ales Vrana (University of Pardubice)

publication · 8 years ago

The thermodynamic dissociation constants of four non-steroidal anti-inflammatory drugs by the least-squares nonlinear regression of multiwavelength spectrophotometric pH-titration data

by Milan Meloun, Sylva Bordovska, Lubomír Galla (University of Pardubice)

publication · 8 years ago

Benchmarking and validating algorithms that estimate pK(a) values of drugs based on their molecular structures

by Milan Meloun, Sylva Bordovska (University of Pardubice)

publication · 8 years ago

A novel computational strategy for the pK(a) estimation of drugs by non-linear regression of multiwavelength spectrophotometric pH-titration data exhibiting small spectral changes

by Milan Meloun, Sylva Bordovska, Tomas Syrovy (University of Pardubice)

publication · 8 years ago

Combined Ligand and Structure Based Approaches for Narrowing on the Essential Physicochemical Characteristics for CDK4 Inhibition

by Nahren Manuel Mascarenhas, Nanda Ghoshal (Indian Institute of Chemical Biology (CSIR))

publication · 8 years ago

Characterization of antihistamine-human serum protein interactions by capillary electrophoresis

by Vives Salvador Sagrado, Rosa Maria Villanueva-Camanas, Maria Jose Medina-Hernandez, Maria A. Martinez-Gomez, Mercedes M. Carril-Aviles (Universidad de Valencia)

publication · 8 years ago

Biopartitioning micellar chromatography to predict blood to lung, blood to liver, blood to fat and blood to skin partition coefficients of drugs

by Vives Salvador Sagrado, Yolanda Martín-Biosca, Sagrario Torres-Cartas, Rosa Maria Villanueva-Camanas, Maria Jose Medina-Hernandez (Universidad de Valencia)

publication · 8 years ago

Antibody Recognition and Conformational Flexibility of a Plaque-Specific ?-Amyloid Epitope Modulated by Non-native Peptide Flanking Regions

by Adrián Kalászi, Ödön Farkas, Marilena Manea, Gábor Mezo, Kata Horvati, Andrea Bodor, Aniko Horvath, Andras Perczel, Michael Przybylski, Ferenc Hudecz (Eötvös Loránd University)

publication · 8 years ago

Evaluation of pKa Estimation Methods on 211 Druglike Compounds

by John Manchester, Grant Walkup, Olga Rivin, Zhiping You (AstraZeneca)

publication · 8 years ago

Synthesis, induced-fit docking investigations, and in vitro aldose reductase inhibitory activity of non-carboxylic acid containing 2,4-thiazolidinedione derivatives

by Rosanna Maccari, Rosaria Ottana, Rosella Ciurleo, Dietmar Rakowitz, Barbara Matuszczak, Christian Laggner, Thierry Langer (Università di Messina)

publication · 8 years ago

Sulfonamide Linked Neoglycoconjugates?A New Class of Inhibitors for Cancer-Associated Carbonic Anhydrases

by Claudiu T. Supuran, Marie Lopez, Laurent F. Bornaghi, Alessio Innocenti, Daniela Vullo, Susan A. Charman, Sally-Ann Poulsen (Università degli Studi di Firenze, Griffith University, Monash University)

publication · 8 years ago

Rhodium-catalyzed carbonylation of allylaminoalcohols: Catalytic synthesis of N-(2-hydroxy-alkyl)-gamma-lactams and bicyclic oxazolidines

by Jones Limberger, Melina Mottin, Francine Furtado Nachtigall, Eduardo Ernesto Castellano, Ricardo Gomes da Rosa (Universidade Federal do Rio Grande do Sul)

publication · 8 years ago

Comparison of Nine Programs Predicting pKa Values of Pharmaceutical Substances

by Chenzong Liao, Marc C. Nicklaus (National Institutes of Health)

publication · 8 years ago

Cytotoxicity, qualitative structure-activity relationship (QSAR), and anti-tumor activity of bismuth dithiocarbamate complexes

by Edward R.T. Tiekink, Hongyu Li, Chian Sing Lai, Jinzhu Wu, Paul C. Ho, Dick de Vos (University of Texas at San Antonio)

publication · 8 years ago

Predicting pKa

by Adam C. Lee, Gordon M. Crippen (University of Michigan)

publication · 8 years ago

pKa Prediction of Monoprotic Small Molecules the SMARTS Way

by Adam C. Lee, Jing-yu Yu, Gordon M. Crippen (University of Michigan)

publication · 8 years ago

Antibiotics in the aquatic environment - A review - Part I

by Klaus Kümmerer (University Medical Center Freiburg)

publication · 8 years ago

Distributed Chemical Computing Using ChemStar: An Open Source Java Remote Method Invocation Architecture Applied to Large Scale Molecular Data from PubChem

by Anil Kumar Pandey, Alexander Tropsha, Andreas Bender, Muthukumarasamy Karthikeyan, S. Krishnan (National Chemical Laboratory)

publication · 8 years ago

Identification of the bioactive conformation for mucin epitope peptides

by Adrián Kalászi, Gábor Imre, Ödön Farkas, Imre Jákli (Eötvös Loránd University)

publication · 8 years ago

Log D: Lipophilicity for ionisable compounds

by Melanie Kah, Colin D. Brown (Central Science Laboratory, University of York)

publication · 8 years ago

Group Contribution Method for Thermodynamic Analysis of Complex Metabolic Networks

by Christopher S. Henry, Linda J. Broadbelt, Vassily Hatzimanikatis, Matthew D. Jankowski (École Polytechnique Fédérale de Lausanne)

publication · 8 years ago

Ligand-Based Models for the Isoform Specificity of Cytochrome P450 3A4, 2D6, and 2C9 Substrates

by Lothar Terfloth, Bruno Bienfait, Johann Gasteiger (Universität Erlangen-Nürnberg, Molecular Networks GmbH)

publication · 8 years ago

Biopartitioning micellar chromatography to predict mutagenicity of aromatic amines

by Vives Salvador Sagrado, Yolanda Martín-Biosca, Sagrario Torres-Cartas, Rosa Maria Villanueva-Camanas, Maria Jose Medina-Hernandez (Universidad de Valencia)

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