ChemAxon - Software Solutions and Services for Chemistry & Biology

Total publications: 883

publication · 5 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 · 5 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 · 5 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 · 5 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 · 5 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 · 5 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 · 5 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 · 5 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 · 5 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 · 5 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.

publication · 5 years ago

Diprotonation process of meso-tetraphenylporphyrin derivatives designed for Photodynamic Therapy of cancers: From Multivariate Curve Resolution to predictive QSPR modeling

by Benoît Chauvin, Athena Kasselouri, Pierre Chaminade, Rita Quiameso, Ioannis Nicolis, Philippe Maillard, Patrice Prognon (Université Paris Descartes (Paris 5), Université Paris-Sud)

publication · 5 years ago

Identification of novel micropollutants in wastewater by a combination of suspect and nontarget screening

by Martin Krauss, Tobias Schulze, Werner Brack, Nadin Ulrich, Christine Hug (UFZ-Helmholtz Centre for Environmental Research, RWTH Aachen University)

publication · 5 years ago

Synthesis and Nicotinic Receptor Activity of Chemical Space Analogues of N-(3R)-1-Azabicyclo[2.2.2]oct-3-yl-4-chlorobenzamide (PNU-282,987) and 1,4-Diazabicyclo[3.2.2]nonane-4-carboxylic Acid 4-Bromophenyl Ester (SSR180711)

by Daniel Bertrand, Jean-Louis Reymond, Sonia Bertrand, Lise Bréthous, Noemi Garcia-Delgado, Julian Schwartz (University of Berne, HiQScreen)

publication · 5 years ago

Parallel Screening of Low Molecular Weight Fragment Libraries: Do Differences in Methodology Affect Hit Identification?

by Jerome Wielens, Stephen J. Headey, David I. Rhodes, Roger J. Mulder, Olan Doleza, John J. Deadman, Janet Newman, David K. Chalmers, Michael W. Parker, Thomas S. Peat, Martin J. Scanlon (Monash University, St. Vincent’s Institute, Avexa Pty Ltd, CSIRO Materials, The University of Melbourne)

fragment-based drug design HIV-1 integrase nuclear magnetic resonance surface plasmon resonance X-ray crystallography

publication · 5 years ago

Linear and Nonlinear Support Vector Machine for the Classification of Human 5-HT1A Ligand Functionality

by Peter Wipf, Lirong Wang, Xiang-Qun Xie, Chao Ma (University of Pittsburgh)

publication · 5 years ago

Synthetic Approaches To Obtain Amino Acid Adducts of 4,4'- Methylenediphenyl Diisocyanate

by Gabriele Sabbioni, Siegfried Schneider, Anoop Kumar, Nagaraju Dongari (Tulane University)

publication · 5 years ago

Toxoflavins and Deazaflavins as the First Reported Selective Small Molecule Inhibitors of Tyrosyl-DNA Phosphodiesterase II

publication · 5 years ago

Quantum Biochemistry Description of the Human Dopamine D3 Receptor in Complex with the Selective Antagonist Eticlopride

by Geancarlo Zanatta, Ito L. Barroso-Neto, Victorio Bambini-Junior, Mellanie F. Dutra, Eveline M. Bezerra, Roner F. da Costa, Ewerton W. S. Caetano, Benildo S. Cavada, Valder N. Freire, Carmem Gottfried (Federal University of Rio Grande do Sul, Federal University of Ceará, Federal Institute of Education)

publication · 5 years ago

Enhanced ranking of PknB Inhibitors using data fusion methods

by Abhik Seal, Perumal Yogeeswari, Dharmaranjan Sriram, OSDD Consortium, David J Wild (Birla Institute of Technology, Indiana University Bloomington)

publication · 5 years ago

New Soft-Core Potential Function for Molecular Dynamics Based Alchemical Free Energy Calculations

by Bert L. de Groot, Vytautas Gapsys, Daniel Seeliger (Max Planck Institute for Biophysical Chemistry, Boehringer Ingelheim Pharma GmbH)

publication · 5 years 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 (UNLP))

publication · 5 years ago

Allopregnanolone and Pregnanolone Analogues Modi fi ed in the C Ring: Synthesis and Activity

by Barbora Slavíkova, Jordi Bujons, Libor Matyas, Miguel Vidal, Zoila Babot, Zdena Kristofíkova, Cristina Sunol, Alexander Kasal (Academy of Sciences of the Czech Republic, Institut de Química Avançada de Catalunya IQAC-CSIC, Institut d’Investigacions Biomédiques de Barcelona, Prague Psychiatric Centre)

publication · 5 years ago

Fragment-Based Drug Discovery Using a Multidomain, Parallel MD-MM/PBSA Screening Protocol

by Kirk E. Hevener, Michael E. Johnson, Kavankumar Patel, Hyun Lee, Tian Zhu, Hao Lei, Christopher Jones (University of Illinois at Chicago)

publication · 5 years ago

Hit Identification and Optimization in Virtual Screening: Practical Recommendations Based on a Critical Literature Analysis

by Kirk E. Hevener, Michael E. Johnson, Shuyi Cao, Tian Zhu, Pin-Chih Su, Ram Patel, Darshan Shah, Heta B. Chokshi, Richard Szukala (University of Illinois at Chicago)

publication · 5 years ago

Synergistic Inhibitor Binding to the Papain-Like Protease of Human SARS Coronavirus: Mechanistic and Inhibitor Design Implications

by Kirk E. Hevener, Michael E. Johnson, Lena Truong, Kavankumar Patel, Hyun Lee, Shuyi Cao, Joseph L. Gatuz, Arun K. Ghosh (Purdue University, University of Illinois at Chicago)

fragments human SARS coronavirus inhibitors papain-like protease small molecules

publication · 5 years ago

MetRxn:A knowledgebase of metabolites and reactions spanning metabolic models and databases

by Akhil Kumar, Patrick F Suthers, Costas D Maranas (Pennsylvania State University)

publication · 5 years ago

Comparison of Combinatorial Clustering Methods on Pharmacological Data Sets Represented by Machine Learning-Selected Real Molecular Descriptors

by Oscar Miguel Rivera-Borroto, José Manuel García-de la Vega, Yovani Marrero- Ponce, Ricardo del Corazón Grau-Ábalo (Universidad Autónoma de Madrid, Central University of Las Villas)

publication · 5 years ago

Dunn's index for cluster tendency assessment of pharmacological datasets

by Oscar Miguel Rivera-Borroto, José Manuel García-de la Vega, Yovani Marrero- Ponce, Ricardo C. Grau-Ábalo, Mónica Rabassa-Gutiérrez (Universidad Autónoma de Madrid, Central University of Las Villas)

cluster analysis cluster tendency VAT techniques Dunn’s index pharmacological data sets clusters overlap classification accuracy

publication · 5 years ago

Molecular Docking characterizes substrate-binding sites and efflux modulation mechanisms within P-glycoprotein

by Ricardo J Ferreira, Maria José Umbelino Ferreira, Daniel J. V. A. dos Santos (University of Lisbon, University of Porto)

P-glycoprotein docking substrate-binding sites efflux mechanism

publication · 5 years ago

Computational methods applied to the discovery of stem cell factor ligands

by Stefano Alcaro, Lorenzo Gontrani, Ottaviano Incani, Francesco Ortuso (Università degli Studi “Magna Græcia” di Catanzaro, Consorzio per le Applicazioni di Supercalcolo Per Università e Ricerca (CASPUR))

virtual screening SCF c-kit Molecular dynamics NCI-diversity database Protein–protein interface

publication · 5 years ago

Reconciliation of metabolites and biochemical reactions for metabolic networks

by Anne Morgat, Alan Bridge, Thomas Bernard, Sébastien Moretti, Ioannis Xenarios, Marco Pagni (SIB Swiss Institute of Bioinformatics, University of Lausanne)

cheminformatics data integration data interoperability metabolic resources metabolic networks

publication · 5 years ago

Deep Architectures and Deep Learning in Chemoinformatics: The Prediction of Aqueous Solubility for Drug-Like Molecules

by Pierre Baldi, Alessandro Lusci, Gianluca Pollastri (University of California Irvine, University College Dublin)

publication · 5 years ago

An Automated Force Field Topology Builder (ATB) and Repository: Version 1.0

by Alpeshkumar K. Malde, Le Zuo, Matthew Breeze, Martin Stroet, David Poger, Pramod C. Nair, Chris Oostenbrink, Alan E. Mark (University of Queensland, Vrije Universiteit Amsterdam, University of Natural Resources and Life Sciences Vienna)

publication · 5 years ago

Physicochemical vs. Vibrational Descriptors for Prediction of Odor Receptor Responses

by Stephan Gabler, Jan Soelter, Taufia Hussain, Silke Sachse, Michael Schmuker (Max Planck-Institute of Chemical Ecology, Freie Universität Berlin, Bernstein Center for Computational Neuroscience Berlin)

publication · 5 years ago

PNA-Peptide Assembly in a 3D DNA Nanocage at Room Temperature

by Justin D. Flory, Sandip Shinde, Su Lin, Yan Liu, Hao Yan, Giovanna Ghirlanda, Petra Fromme (Arizona State University)

publication · 5 years ago

Transition metal mediated synthesis using [11C]CO at low pressure - a simplified method for 11C-carbonylation

by Jonas Eriksson, Johan van den Hoek, Albert D. Windhorst (VU University Medical Center)

publication · 6 years ago

Synthesis ofwater-compatibleimprintedpolymersof in situ produced fructosazineand2,5-deoxyfructosazine

by Jean-Marc Seigneuret, Luigi A. Agrofoglio, Nathaly Henry, Raphael Delepee (Université d'Orléans, Alban Muller International)

publication · 6 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 · 6 years ago

Accelerated computational discovery of high-performance materials for organic photovoltaics by means of cheminformatics

by Roberto Olivares-Amaya, Johannes Hachmann, Sule Atahan-Evrenk, Carlos Amador-Bedolla, Roel S. Sánchez-Carrera, Alán Aspuru-Guzik (Harvard University, Universidad Nacional Autónoma de México)

publication · 6 years ago

Virtual and Biophysical Screening Targeting the γ- Tubulin Complex - A New Target for the Inhibition of Microtubule Nucleation

by Olivier Cala, Marie-Helene Remy, Valerie Guillet, Andreas Merdes, Lionel Mourey, Alain Milon, Georges Czaplicki (Universite de Toulouse)

publication · 6 years ago

Insights into signaling from the β2-adrenergic receptor structure

by Martin Audet, Michel Bouvier (Université de Montréal)

publication · 6 years ago

A biomimetic Protein G affinity adsorbent: an Ugi ligand for immunoglobulins and Fab fragments based on the third IgG-binding domain of Protein G

by Graziella El Khoury, Christopher R. Lowe (University of Cambridge)

publication · 6 years ago

Paramagnetic Nuclear Magnetic Resonance Relaxation and Molecular Mechanics Studies of the Chloroperoxidase-Indole Complex: Insights into the Mechanism of Chloroperoxidase- Catalyzed Regioselective Oxidation of Indole

by Rui Zhang, Qinghao He, David Chatfield, Xiaotang Wang (Florida International University)

publication · 6 years ago

Separation of Amino Acid 2,4-Dinitrophenyl-5-L-Valine Amide Diastereomeric Derivatives with High-Performance Planar Chromatography and Pressurized Planar Electrochromatography

by Beata Polak, Karolina Balasa, Tadeusz H. Dzido (Medical University of Lublin)

publication · 6 years ago

Synthesis of New Quinolinequinone Derivatives and Preliminary Exploration of their Cytotoxic Properties

by Charles M. Keyari, Alison K. Kearns, Nathan S. Duncan, Emily A. Eickholt, Geoffrey Abbott, Howard D. Beall, Philippe Diaz (University of Montana)

publication · 6 years ago

Expanding molecular modeling and design tools to non-natural sidechains

by Vincent Zoete, Olivier Michielin, David Gfeller (SIB Swiss Institute of Bioinformatics)

publication · 6 years ago

Fragment based ligand design of novel potent inhibitors of Tankyrases

publication · 6 years ago

HiTSEE KNIME: a visualization tool for hit selection and analysis in high-throughput screening experiments for the KNIME platfor

by Hendrik Strobelt, Enrico Bertini, Joachim Braun, Oliver Deussen, Ulrich Groth, Thomas U Mayer, Dorit Merhof (University of Konstanz)

publication · 6 years ago

Integration of Ligand- and Target-Based Virtual Screening for the Discovery of Cruzain Inhibitors

by Carlos Alberto Montanari, Helton José Wiggers, Juliana Cheleski, Josmar R. Rocha (Universidade Federal de Sao Carlos, Universidade de São Paulo)

publication · 6 years ago

Novel insights for dihydroorotate dehydrogenase class 1A inhibitors discovery.

by da Silva AB, Carlos Alberto Montanari, Helton José Wiggers, Juliana Cheleski, Josmar R. Rocha, Matheus P. Pinheiro, Maria Cristina Nonato (Universidade de São Paulo)

publication · 6 years ago

Extracting and connecting chemical structures from text sources using chemicalize.org

by András Strácz, Christopher Southan (ChemAxon, TW2Informatics)

publication · 6 years ago

Mechanisms and Kinetics of Alkaline Hydrolysis of the Energetic Nitroaromatic Compounds 2,4,6-Trinitrotoluene (TNT) and 2,4- Din

by Alexandra J. Salter-Blanc, Eric J. Bylaska, Julia J. Ritchie, Paul G. Tratnyek (Oregon Health & Science University, Pacific Northwest National Laboratory)

publication · 6 years ago

Consistency of systematic chemical identifiers within and between small-molecule databases

by Sorel Muresan, Saber A Akhondi, Jan A Kors (Erasmus University Medical Center)

publication · 6 years ago

Chiral Schiff Bases Synthesized from Terpenes of Pinane Series in Asymmetric Metall Complex Oxidation of Sulfides

by Alexander M. Genaev, Dina V. Korchagina, Konstantin P. Volcho, Nariman F. Salakhutdinov, G. E. Sal’nikov, Irina V. Ilina, Ekaterina A. Koneva (Russian Academy of Sciences)

publication · 6 years ago

Behavior of 9-Cyclopropyl-10,10-dimethyl-9,10-dihydrophenanthren-9-ol in Acid Medium: Opening of the Cyclopropane Ring

by Alexander M. Genaev, Vyacheslav G. Shubin, G. E. Sal’nikov (Russian Academy of Sciences)

publication · 6 years ago

Relative Stability of Isomeric Carbocations with Migrating Groups in the Neighboring Positions

by Alexander M. Genaev, Vyacheslav G. Shubin (Russian Academy of Sciences)

publication · 6 years ago

Mixed Inhibition of Adenosine Deaminase Activity by 1,3-Dinitrobenzene: A Model for Understanding Cell-Selective Neurotoxicity in Chemically-Induced Energy Deprivation Syndromes in Brain

by Carol A. Fierke, Rudy J. Richardson, Martin A. Philbert, Yipei Wang, Xin Liu, Brandon Schneider, Elaina A. Zverina, Kristen Russ, Sanjeeva J. Wijeyesakere (University of Michigan)

publication · 6 years ago

Electrochemical Azolation of N-substituted Pyrroles: A New Case in SNH(An) Reactions

by Vera L. Sigacheva, Vladimir A. Kokorekin, Yuri A. Strelenko, Sergey V. Neverov, Vladimir A. Petrosyan (Russian Academy of Sciences)

publication · 6 years ago

Rational design of 4-aryl-1,2,3-triazoles for indoleamine 2,3-dioxygenase 1 inhibition

by Ute F. Röhrig, Aurélien Grosdidier, Vincent Stroobant, Didier Colau, Pierre Vogel, Benoît J. Van den Eynde, Vincent Zoete, Olivier Michielin, Somi Reddy Majjigapu, Luc Pilotte, Sylvain Bron (University of Lausanne)

publication · 6 years ago

Novel cinnamic acid/4-aminoquinoline conjugates bearing non-proteinogenic amino acids: Towards the development of potential dual action antimalarials

by Catia Teixeira, Jose R. B. Gomes, Paula Gomes, Bianca C. Pérez, Marta Figueiras, Jiri Gut, Philip J. Rosenthal (University of California San Francisco, Universidade do Porto, Universidade de Aveiro)

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