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Total publications: 939
publication
·
2 years ago
Selectivity of solid phase extraction of freshwater dissolved organic matter and its effect on ultrahigh resolution mass spectra
by
Thorsten Reemtsma
,
Julia Raeke
,
Oliver J. Lechtenfeld
,
Peter Herzsprungd
,
Martin Wagner
publication
·
2 years ago
MitoBlue: A Nontoxic and Photostable Blue-Emitting Dye That Selectively Labels Functional Mitochondria
by
Mateo I. Sánchez
,
José Martínez-Costas
,
José L. Mascareñas
,
M. Eugenio Vázquez
(
Universidade de Santiago de Compostela
)
publication
·
2 years ago
Synthesis, characterisation and in vitro investigation of photodynamic activity of 5-(4-octadecanamidophenyl)-10,15,20-tris(N- methylpyridinium-3-yl)porphyrin trichloride on HeLa cells using low light fluence rate
by
Nela Malatesti
,
Anja Harej
,
Sandra Kraljevic Pavelica
,
Martin Loncaric
,
Hrvoje Zorc
,
Karlo Wittine
,
Uros Andjelkovic
,
Djuro Josic
(
University of Rijeka
,
Boskovic Radmile Institute
)
publication
·
2 years 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
·
2 years 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
·
2 years 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
·
2 years 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
·
2 years 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
·
2 years 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
·
2 years 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
·
2 years 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
·
2 years 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
·
2 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
,
Argentinean National Council for Scientific and Technical Research
)
publication
·
2 years 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
·
2 years 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
·
2 years 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
·
2 years 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
·
2 years 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
·
2 years 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
·
3 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
·
4 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
·
5 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
·
5 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
·
5 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
·
5 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
·
5 years ago
Theoretical insight into the antioxidant properties of melatonin and derivatives
by
Jeffrey R. Johns
,
James A. Platts
(
Khon Kaen University
)
publication
·
5 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
·
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
(
Commissariat à l’énergie atomique (CEA)
,
LabEx LERMIT
)
publication
·
5 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
·
5 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
·
5 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
·
5 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
·
5 years ago
Maximum Common Substructure-Based Data Fusion in Similarity Searching
by
Peter Willett
,
Edmund Duesbury
,
John Holliday
(
University of Sheffield
)
publication
·
5 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
·
5 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
·
5 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
·
6 years ago
Agonists for the Adenosine A
1
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
·
6 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
·
6 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
·
6 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
·
6 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
·
6 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
·
6 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
·
6 years ago
How Are Fragments Optimized? A Retrospective Analysis of 145 Fragment Optimizations
by
György M. Keserű
,
György Ferenczy
(
Richter Gedeon
,
Semmelweis University
)
publication
·
6 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
·
6 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
·
6 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
·
6 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
)
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