ChemAxon - Software Solutions and Services for Chemistry & Biology

Total posts by Calculator Plugins (logP logD pKa etc...): 430

publication · 9 years ago

Structural constraints and the importance of lipophilicity for the mitochondrial uncoupling activity of naturally occurring caffeic acid esters with potential for the treatment of insulin resistance

by Hoda M. Eid, Diane Vallerand, Asim Muhammad, Tony Durst, Pierre S. Haddad, Louis C. Martineau (Université de Montréal, University of Ottawa)

publication · 9 years ago

Drug Efficiency Indices for Improvement of Molecular Docking Scoring Functions

by Csaba Hetényi, Uko Maran, Alfonso T. García-Sosa (University of Tartu)

publication · 9 years ago

Benzoquinazoline derivatives as new agents affecting DNA processing

by Giovanni Marzaro, Lisa dalla Via, Antonio Toninello, Adriano Guiotto, Adriana Chilin (Università degli Studi di Padova)

publication · 9 years ago

Identification of transformation products of organic contaminants in natural waters by computer-aided prediction and high-resolution mass spectrometry

by Juliane Hollender, Kathrin Fenner, Susanne Kern, Heinz Singer, René P. Schwarzenbach (Eawag, ETH Zurich)

publication · 9 years ago

Useful Molecular Editor for Pharmaceutical Education

by Yoshihiro Uesawa (Meiji Pharmaceutical University)

publication · 9 years ago

Antioxidant mechanisms of Quercetin and Myricetin in the gas phase and in solution - a comparison and validation of semi-empirical methods

by Gonçalo C. Justino, Abel J. S. C. Vieira (Universidade Nova de Lisboa)

publication · 9 years ago

Ligand-Binding Pocket Shape Differences between Sphingosine 1-Phosphate (S1P) Receptors S1P₁ and S1P₃ Determine Efficiency of Chemical Probe Identification by Ultrahigh-Throughput Screening

by Stephen J. Brown, Pedro J. Gonzalez-Cabrera, Marie-Therese Schaeffer, Jacqueline Chapman, Euijung Jo, Peter Chase, Tim Spicer, Peter Hodder, Hugh Rosen, Stephan C. Schürer (The Scripps Research Institute)

publication · 9 years ago

N^ε-(thiaprolyl)-lysine as a handle for site-specific protein conjugation

by Pieter Van de Vijver, Dennis Suylen, Anouk Dirksen, Philip E. Dawson, Tilman M. Hackeng (The Scripps Research Institute, University Maastricht)

publication · 9 years ago

Docking Studies and Anti-inflammatory Activity of β-Hydroxy-β-arylpropanoic Acids

by Sanda P. Dilber, Silva Lj. Dobric, Zorica D. Juranic, Bojan D. Markovic, Sote M. Vladimirov, Ivan O. Juranic (University of Belgrade, Institute for Oncology and Radiology of Serbia)

publication · 9 years ago

Synthesis of aryl-heteroaryl ureas (AHUs) based on 4-aminoquinoline and their evaluation against the insulin-like growth factor receptor (IGF-1R)

by William Engen, Terrence E. O’Brien, Brendan Kelly, Jacinda Do, Lance K. Stapleton, Liezel Rillera, Jack F. Youngren, Marc O. Anderson (University of California San Francisco, San Francisco State University)

publication · 9 years ago

Polymethacrylate Networks as Substrates for Cell Culture

by Stephen Rimmer, Claire Johnson, Paul Wyman, Nigel J. Fullwood, Sheila MacNeil, R. Haigh, S. A. Hopkins, James Ebdon, Yun Sun, Juanita Maughan (University of Sheffield, Lancaster University)

publication · 9 years ago

Advances in structure elucidation of small molecules using mass spectrometry

by Tobias Kind, Oliver Fiehn (University of California Davis)

publication · 9 years ago

Development and Comparison of hERG Blocker Classifiers: Assessment on Different Datasets Yields Markedly Different Results

by Robert C. Glen, John B.O. Mitchell, Richard L. Marchese Robinson (University of St Andrews, University of Cambridge)

publication · 9 years ago

Tracking of fast moving neuronal vesicles with ageladine A

by Ulf Bickmeyer, Imke Podbielski, Martin Heine, Matthias Köck, Dennis Münd, Peter Karuso (Helmholtz Zentrum München, Leibniz-Institut für Neurobiologie, Macquarie University)

publication · 9 years ago

An Evaluation of Explicit Receptor Flexibility in Molecular Docking Using Molecular Dynamics and Torsion Angle Molecular Dynamics

by Roger S. Armen, Jianhan Chen, Charles L. Brooks III (University of Michigan, Kansas State University)

publication · 9 years ago

Seven Golden Rules for heuristic filtering of molecular formulas obtained by accurate mass spectrometry

by Tobias Kind, Oliver Fiehn (University of California Davis)

publication · 9 years ago

Software platform virtualization in chemistry research and university teaching

by Tobias Kind, Oliver Fiehn, Tim Leamy, Julie A. Leary (University of California Davis)

publication · 9 years ago

Predictive models for nucleoside bisubstrate analogs as inhibitors of siderophore biosynthesis in Mycobacterium tuberculosis: pharmacophore mapping and chemometric QSAR study

by Nilesh R. Tawari, Mariam S. Degani (Indian Institute of Chemical Technology)

publication · 9 years ago

Sorption and degradation in soils of veterinary ionophore antibiotics: monensin and lasalocid

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

presentation · 9 years ago

The Lilly Open Innovation Drug Discovery Program

by Daniel Robertson (Eli Lilly and Co.)

presentation · 9 years ago

Spinning up new predictors: NMR and aqueous solubility

by Csaba Fábri (ChemAxon)

poster · 9 years ago

Mapping physico-chemical property space for commercial pesticides and drugs

by Simona Funar-Timofei, Ana Borota, Sorin Avram, Daniela Ionescu (Victor Babes University of Medicine and Pharmacy Timisoara, Institute of Chemistry of the Romanian Academy Timisoara)

presentation · 9 years ago

pKa and logP property prediction and training

by József Szegezdi, Zsolt Mohácsi, Attila Szabó (ChemAxon)

presentation · 9 years ago

Custom Calculators in ChemAxon Tools and KNIME

by Bob Marmon (Evotec)

news · 10 years ago

Scripting Dotmatics Vortex 3

by Chris Swain (Macs in Chemistry)

publication · 10 years ago

Antimalarial versus Cytotoxic Properties of Dual Drugs Derived From 4-Aminoquinolines and Mannich Bases: Interaction with DNA

by Reto Brun, Nicole I. Wenzel, Natascha Chavain, Yulin Wang, Wolfgang Friebolin, Louis Maes, Bruno Pradines, Michael Lanzer, Vanessa Yardley, Christel Herold-Mende, Christophe Biot, Katalin Toth, Elisabeth Davioud-Charvet (University of Heidelberg, University of Antwerp, German Cancer Research Center, Université de Lille)

publication · 10 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 · 10 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 · 10 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 · 10 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 · 10 years ago

Quantitative Approaches to Structure-Activity Relationships

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

publication · 10 years ago

Chapter 5.25 In Silico Prediction of Ionization

by Robert Fraczkiewicz (Simulations Plus)

publication · 10 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 · 10 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 · 10 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 · 10 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 · 10 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 · 10 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 · 10 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 · 10 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 · 10 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 · 10 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 · 10 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 · 10 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 · 10 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 · 10 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 · 10 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 · 10 years ago

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

publication · 10 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 · 10 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 · 10 years ago

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

by Emanuele Perola (Vertex Pharmaceuticals)

publication · 10 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 · 10 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 · 10 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 · 10 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 · 10 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 · 10 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 · 10 years ago

QSAR study of imidazoline antihypertensive drugs

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

publication · 10 years ago

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

by Katarina M. Nikolic (University of Belgrade)

publication · 10 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)

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