ChemAxon - Software Solutions and Services for Chemistry & Biology

Total publications: 936

publication · 1 year ago

Extraordinarily Adaptive Properties of the Genetically Encoded Amino Acids

by Markus Meringer, Bakhtiyor Rasulev, Melissa Ilardo, Stephen Freeland, H. James Cleaves II (University of Maryland, Jackson State University, University of Copenhagen)

publication · 1 year ago

Structure-based discovery of selective serotonin 5-HT(1B) receptor ligands

by David Rodriguez, Jose Brea, Maria Isabel Loza, Jens Carlsson (Universidade de Santiago de Compostela, Stockholm University)

publication · 1 year ago

Comprehensive structural analysis of the open and closed conformations of Theileria annulata enolase by molecular modelling and docking

by Ozal Mutlu, Sinem Yakarsonmez, Emrah Sariyer, Ozkan Danis, Basak Yuce-Dursun, Murat Topuzogullari, Ekrem Akbulut, Direk Turgut-Balik (Marmara University, Yıldız Technical University, Tunceli University)

publication · 1 year ago

One hydrogen bond does not a separation make, or does it? Resolution of amines by diacetoneketogulonic acid

by Nikoletta B. Báthori, Luigi R. Nassimbeni, Jacco van de Streek (University of Copenhagen, Cape Peninsula University of Technology)

publication · 1 year ago

Chemical Compounds and Biological Activity of an Extract from Bougainvillea X Buttiana (Var. Rose) Holttum and Stand

by RIGOBERTO VILLANUEVA GUERRERO, RODOLFO ABARCA-VARGAS, VERA L. PETRICEVICH (UAEM)

publication · 1 year ago

Combined In Situ and In Silico Studies of Guest Intercalation into the Layered Double Hydroxide [LiAl2(OH)6]X·yH2O

by Abdessamad Kaassis, Si-Min Xu, David G. Evans, Gareth R. Williams, Min Wei, Xue Duan (University College London, Beijing University)

publication · 1 year ago

A Comparative Study of 2D UMI and 3D Zernike Shape Descriptor for ATS Drugs Identification

by Satrya Fajri Pratama, Azah Kamilah Muda, Yun-Huoy Choo, Ajith Abraham (Technical University of Malaysia Malacca)

publication · 1 year ago

Matrix effects in human urine analysis using multi-targeted liquid chromatography-tandem mass spectrometry

by Linda Schlittenbauer, Bettina Seiwert, Thorsten Reemtsma (UFZ-Helmholtz Centre for Environmental Research)

publication · 1 year ago

Prediction of human volume of distribution values for drugs using linear and nonlinear quantitative structure pharmacokinetic relationship models

by Vijay K. Agrawal, Bruno Louis (Sultan Qaboos University Hospital)

publication · 1 year ago

Development of conformation independent computational models for the early recognition of breast cancer resistance protein substrates

by Melisa Edith Gantner, Mauricio Emiliano Di Ianni, Alan Talevi, Luis E. Bruno-Blanch, María Esperanza Ruiz (National University of La Plata, Argentinean National Council for Scientific and Technical Research)

publication · 1 year ago

Quantitative structure-permeability relationships at various pH values for acidic and basic drugs and drug-like compounds

by Uko Maran, M. Oja (University of Tartu)

publication · 1 year ago

Cationic porphyrins are tunable gatekeepers of the 20S proteasome

by Anna M. Santoro, Alessandra Cunsolo, Alessandro d'Urso, Diego Sbardella, Grazia R. Tundo, Chiara Ciaccio, Massimiliano Coletta, Donatella Diana, Roberto Fattorusso, Marco Persico, Antonio di Dato, Caterina Fattorusso, Danilo Milardi, Roberto Purrello (Università degli Studi di Napoli Federico II, CNR UOS di Catania, Università di Catania, Università di Roma Tor Vergata, Seconda Università degli Studi Napoli)

publication · 1 year ago

A Grand Challenge: Unbiased Phenotypic Function of Metabolites from Jaspis splendens against Parkinson's Disease

by Ronald J. Quinn, Dongdong Wang, Yunjiang Feng, Mariyam Murtaza, Stephen Wood, George Mellick, John N. A. Hooper (Griffith University, Queensland Museum)

publication · 1 year ago

Use of Extensive Cross-Validation and Bootstrap Application (ExCVBA) for Molecular Modeling of Some Pharmacokinetics Properties

by Fabio Mendes dos Santos, Hans de Winter, Koen Augustyns, Julio Cesar Dias Lopes (University of Antwerp, Federal University of Minas Gerais)

publication · 1 year ago

Computational analysis and ratiometric comparison approaches aimed to assist column selection in hydrophilic interaction liquid chromatography-tandem mass spectrometry targeted metabolomics

by Ioannis Sampsonidis, Michael Witting, Helen G. Gika, Philippe Schmitt-Kopplin, Georgios A. Theodoridis, Wendelin Kochb, Christina Virgilioua

publication · 1 year ago

Structure-Based Consensus Scoring Scheme for Selecting Class A Aminergic GPCR Fragments

by László Kovács, Róbert Kiss, György M. Keserű, Zsolt Lőrincz, Ádám Andor Kelemen, György Ferenczy, Beáta Flachner (Hungarian Academy of Sciences)

publication · 2 years ago

DeepTox: Toxicity Prediction using Deep Learning

by Andreas Mayr, Günter Klambauer, Sepp Hochreiter, Thomas Unterhinter (Johannes Kepler University Linz, RISC Software GmbH)

publication · 3 years ago

Iron (II) P-NH-N-P Catalyst for the Transfer Hydrogenation of Ketones in Water Employing Sodium Formateas the Hydride Source

publication · 3 years ago

Efficient Heuristics for Maximum Common Substructure Search

by Péter Kovács, Péter Englert (ChemAxon, Eötvös Loránd University)

publication · 4 years ago

A Fragment-Based Method of Creating Small-Molecule Libraries to Target the Aggregation of Intrinsically Disordered Proteins

by Priyanka Joshi, Sean Chia, Johnny Habchi, Tuomas Knowles, Christopher Dobson, Michele Vendruscolo (University of Cambridge)

publication · 4 years ago

Expansion of chemical space for collaborative lead generation and drug discovery: the European Lead Factory Perspective

by Anna Karawajczyk, Tuomo Kalliokoski, Fabrizio Giordanetto, Jorg Benningshof, Daniel Hamza, Kees Pouwer, Remy Morgentin, Adam Nelson, Gerhard Müller, Alexander Piechot, Dimitrios Tzalis (University of Leeds, Taros Chemicals, Lead Discovery Center GmbH, Mercachem, Sygnature Discovery, Edelris)

publication · 4 years ago

MScreen: An Integrated Compound Management and High Throughput Screening (HTS) Data Storage and Analysis System

by Richard R. Neubig, Paul D. Kirchhoff, Renju T. Jacob, Martha J. Larsen, Scott D. Larsen, David H. Sherman (University of Michigan)

publication · 4 years ago

Navigating the chemical space of dipeptidyl peptidase-4 inhibitors

by Chanin Nantasenamat, Virapong Prachayasittikul, Teerawat Monnor, Watshara Shoombuatong, Veda Prachayasittikul, Nuttapat Anuwongcharoen, Napat Songtawee, Supaluk Prachayasittikul (Mahidol University)

publication · 4 years ago

Do adsorbed drugs to P-glycoprotein influence its efflux capability?

by Ricardo J Ferreira, Daniel J. V. A. dos Santos, Maria-Jose U. Ferreira (Universidade de Lisboa)

publication · 4 years ago

Theoretical insight into the antioxidant properties of melatonin and derivatives

by Jeffrey R. Johns, James A. Platts (Khon Kaen University)

publication · 4 years ago

Computational analysis and ratiometric comparison approaches aimed to assist column selection in HILIC-MS/MS targeted metabolomics

by Ioannis Sampsonidis, Michael Witting, Wendelin Koch, Christina Virgiliou, Helen G. Gika, Philippe Schmitt-Kopplin, Georgios A. Theodoridis (Helmholtz Zentrum München, Technische Universität München, University of Glasgow, Aristotle University of Thessaloniki, German Center for Diabetes)

publication · 4 years ago

N-Methyldihydroquinazolinone Derivatives of Retro-2 with Enhanced Eﬃcacy against Shiga Toxin

by Romain Noel, Neetu Gupta, Valérie Pons, Amélie Goudet, Maria Daniela Garcia-Castillo, Aurélien Michau, Jennifer Martinez, David-Alexandre Buisson, Ludger Johannes, Daniel Gillet, Julien Barbier, Jean-Christophe Cintrat (Commissariat à l’énergie atomique (CEA), LabEx LERMIT)

publication · 4 years ago

Metabolite profiling and beyond: approaches for the rapid processing and annotation of human blood serum mass spectrometry data

by Steffen Neumann, Jan Stanstrup, Michael Gerlich, Lars Ove Dragsted (University of Copenhagen)

publication · 4 years ago

LipidBlast Templates As Flexible Tools for Creating New in-Silico Tandem Mass Spectral Libraries

by Tobias Kind, Oliver Fiehn, Yozo Okazaki, Kazuki Saito (University of California Davis, Chiba University)

publication · 4 years ago

2P2Ichem: Focused Chemical Libraries Dedicated to Orthosteric Modulation of Protein-Protein Interactions

by Véronique Hamon, Jean Michel Brunel, Sébastien Combes, Marie Jeanne Basse, Philippe Roche, Xavier Morelli (Universite Paul Cezanne Aix-Marseille III, Institut National de la Santé et de la Recherche Médicale (INSERM))

publication · 4 years ago

Scaffold Hopping with Virtual Screening from IP3 to a Drug-Like Partial Agonist of the Inositol Trisphosphate Receptor

by Sridar R. Vasudevan, Nisha Singh, Grant C. Churchill (University of Oxford)

publication · 4 years ago

Maximum Common Substructure-Based Data Fusion in Similarity Searching

by Peter Willett, Edmund Duesbury, John Holliday (University of Sheffield)

publication · 4 years ago

Synthesis, Biological Evaluation and Molecular Modeling of Substituted Indeno[1,2-b]indoles as Inhibitors of Human Protein Kinase CK2

by Faten Alchab, Laurent Ettouati, Zouhair Bouaziz, Andre Bollacke, Jean-Guy Delcros, Christoph G.W. Gertzen, Holger Gohlke, Noel Pinaud, Mathieu Marchivie, Jean Guillon, Bernard Fenet, Joachim Jose, Marc Le Borgne (Université de Lyon, Westfälische Wilhelms-Universität Münster, Heinrich-Heine -Universität Düsseldorf, Université de Bordeaux)

publication · 4 years ago

Breaking the hierarchy - a new cluster selection mechanism for hierarchical clustering methods

by Peter Hari, András Málnási-Csizmadia, Gergely Zahoránszky-Kőhalmi, László A Zahoránszky, Gyula Y Katona, Katharina A Zweig (Eötvös Loránd University, Budapest University of Technology and Economics, DELTA Informatika Zrt)

publication · 4 years ago

The CARLSBAD Database: A Confederated Database of Chemical Bioactivities

by Oleg Ursu, Cristian Bologa, Tudor I. Oprea, Jeremy J. Yang, Stephen L. Mathias, Jarrett Hines-Kay, Gergely Zahoránszky-Kőhalmi (University of New Mexico)

publication · 5 years ago

Using Molecular Features of Xenobiotics to Predict Hepatic Gene Expression Response

by Guy Haskin Fernald, Russ B. Altman (Stanford University)

publication · 5 years ago

Agonists for the Adenosine A₁ Receptor with Tunable Residence Time. A Case for Nonribose 4-Amino-6-aryl-5-cyano-2- thiopyrimidines

by Adriaan P. IJzerman, Julien Louvel, Johannes Brussee, Dong Guo, Marta Agliardi, Tamara A. M. Mocking, Roland Kars, Tan Phát Pham, Lizi Xia, Henk de Vries, Laura H. Heitman (Leiden University)

publication · 5 years ago

Introduction of Aromatic Ring-Containing Substituents in Cyclic Nucleotides Is Associated with Inhibition of Toxin Uptake by the Hepatocyte Transporters OATP 1B1 and 1B3

by Lars Herfindal, Frank Schwede, Stein Ove Døskeland, Camilla Krakstad, Lene Myhren, Hanne Hagland, Reidun Kopperud, Knut Teigen, Rune Kleppe (University of Bergen, Haukeland University Hospital, BIOLOG Life Science institute)

publication · 5 years ago

Strategies To Reduce hERG K⁺ Channel Blockade. Exploring Heteroaromaticity and Rigidity in Novel Pyridine Analogues of Dofetilide

by Adriaan P. IJzerman, João F. S. Carvalho, Julien Louvel, Maarten L. J. Doornbos, Elisabeth Klaasse, Zhiyi Yu, Johannes Brussee (Leiden University)

publication · 5 years ago

Tuning hERG Out: Antitarget QSAR Models for Drug Development

by Eugene Muratov, Alexander Tropsha, Rodolpho C. Braga, Vinícius Alves, Meryck Silva, Dennis Fourches, Carolina H. Andrade (University of North Carolina at Chapel Hill, Federal University of Goiás)

publication · 5 years ago

Chemical Interrogation of the Neuronal Kinome Using a Primary Cell-Based Screening Assay

by Stephan C. Schürer, Vance Lemmon, Hassan Al-Ali, John L. Bixby (University of Miami)

publication · 5 years ago

Development of Decision Tree Models for Substrates, Inhibitors, and Inducers of P-Glycoprotein

by Felix Hammann, Heike Gutmann, Christoph Helma, Jürgen Drewe, Ursula Jecklin, Andreas Maunz (University of Basel, Albert-Ludwigs-University Freiburg)

publication · 5 years ago

Prediction of Adverse Drug Reactions Using Decision Tree Modeling

by Felix Hammann, N. Vogt, Heike Gutmann, Christoph Helma, Jürgen Drewe (University of Basel, Novartis Institutes for Biomedical Research, Albert-Ludwigs-University Freiburg)

publication · 5 years ago

How Are Fragments Optimized? A Retrospective Analysis of 145 Fragment Optimizations

by György M. Keserű, György Ferenczy (Richter Gedeon, Semmelweis University)

publication · 5 years ago

A Convenient Microwave-Assisted Propylphosphonic Anhydride (T3P®) Mediated One-Pot Pyrazolone Synthesis

by Matthieu Desroses, Marie-Caroline Jacques-Cordonnier, Sabin Llona-Minguez, Sylvain Jacques, Tobias Koolmeister, Thomas Helleday, Martin Scobie (Karolinska Institute)

Medicinal chemistry Nitrogen heterocycles Cyclization Microwave chemistry Phosphorus

publication · 5 years ago

N-Methyldihydroquinazolinone Derivatives of Retro-2 with Enhanced Efficacy against Shiga Toxin

by Romain Noel, Neetu Gupta, Valérie Pons, Amélie Goudet, Maria Daniela Garcia-Castillo, Aurélien Michau, Jennifer Martinez, David-Alexandre Buisson, Ludger Johannes, Daniel Gillet, Julien Barbier, Jean-Christophe Cintrat (Centre National pour la Recherche Scientifique (CNRS), LabEx LERMIT)

publication · 5 years ago

idTarget: a web server for identifying protein targets of small chemical molecules with robust scoring functions and a divide-and-conquer docking approach

by Jui-Chih Wang, Pei-Ying Chu, Chung-Ming Chen, Jung-Hsin Lin (Academia Sinica, National Taiwan University)

publication · 5 years ago

New route to the 5-((arylthio- and heteroarylthio)methylene)- 3-(2,2,2-trifluoroethyl)-furan-2(5H)-ones—Key intermediates in the synthesis of 4-aminoquinoline γ-lactams as potent antimalarial compounds

by Oleksandr S. Kanishchev, Adeline Lavoignat, Stéphane Picot, Maurice Médebielle, Jean-Philippe Bouillon (Université et Institut National des Sciences Appliquées (INSA) de Rouen, Université de Lyon)

Antimalarial Fluorine Lactone Lactam Aminoquinoline

publication · 6 years ago

Takeda Pharmaceutical's E-Notebook Project Report

by Akihiko Harada (Fujitsu)

compliance checker

publication · 6 years ago

Chemical Weapons

by Krisztián Niesz, Aurora Costache (ChemAxon)

publication · 6 years ago

Comparative analysis of local and consensus quantitative structure-activity relationship approaches for the prediction of biocon

by Geven Piir, Sulev Sild, Uko Maran (University of Tartu)

QSAR BCF local models global models consensus models bioconcentration factor clustering

publication · 6 years ago

QSAR Study Of Anti-Prion Activity Of 2-Aminothiazoles

by Chanin Nantasenamat, Virapong Prachayasittikul, Chartchalerm Isarankura Na Ayudhya, Prasit Mandi, Kakanand Srungboonmee (Mahidol University)

QSAR 2-aminothiazole anti-prion multiple linear regression artificial neural network support vector machine

publication · 6 years ago

Exploring the chemical space of aromatase inhibitors

by Apilak Worachartcheewan, Chanin Nantasenamat, Virapong Prachayasittikul, Chartchalerm Isarankura Na Ayudhya, Hao Li, Prasit Mandi, Teerawat Monnor (Mahidol University)

Aromatase Aromatase inhibitor Breast cancer Chemical space Principal component analysis Data mining

publication · 6 years ago

Iterative fragment selection: A group contribution approach to predicting fish biotransformation half-lives

by Trevor N. Brown, Jon A. Arnot, Frank Wania (University of Toronto Scarborough)

publication · 6 years ago

Quantitative structure-pharmacokinetic relationship (QSPkR) analysis of the volume of distribution values of anti-infective agents from J group of the ATC classification in humans

by Vijay K. Agrawal, Bruno Louis (Sultan Qaboos University Hospital, A.P.S. University Rewa-486003)

QSPkR QSPR structure pharmacokinetic relationship volume of distribution ANN SVM CFS

publication · 6 years ago

Receptor- and ligand-based study of fullerene analogues: comprehensive computational approach including quantum-chemical, QSAR and molecular docking simulations

by Lucky Ahmed, Bakhtiyor Rasulev, Malakhat Turabekova, Danuta Leszczynska, Jerzy Leszczynski (Jackson State University)

publication · 6 years ago

PITPs as targets for selectively interfering with phosphoinositide signaling in cells

by Alexander Tropsha, Aaron H Nile, Ashutosh Tripathi, Peihua Yuan, Carl J Mousley, Sundari Suresh, Iain Michael Wallace, Sweety DShah, Denise Teotico Pohlhaus, Brenda Temple, Corey Nislow, Guri Giaever, Ronald W Davis, Robert P St Onge, Vytas A Bankaitis (Stanford University, University of British Columbia, Texas A&M University College Station, University of North Carolina)

publication · 6 years ago

Molecular determinants of beta-carboline inhibition of the glycine receptor

by Brett A. Cromer, Joseph W. Lynch, Xuebin Chen (University of Melbourne, University of Queensland)

Cys-loop Receptor Binding Site chloride channel harmane norharmane tetrahydronorharmane

publication · 6 years ago

Molecular determinants of ivermectin sensitivity at the glycine receptor chloride channel

by Timothy Lynagh, Timothy I. Webb, Christine L. Dixon, Brett A. Cromer, Joseph W. Lynch (The University of Queensland, RMIT University)

Chloride Channels Drug Action Membrane Biophysics Neurotransmitter Receptors Parasitology Cys-loop Receptor Binding Site Electrophysiology Molecular Docking Site-directed Mutagenesis

publication · 6 years ago

Discovery of Novel Putative Inhibitors of UDP-GlcNAc 2-Epimerase as Potent Antibacterial Agents

2-epimerase inhibitor antibacterial agent Gram-positive bacteria antibiotic-resistant pathogens stereo- isomers.

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