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Total posts by Calculator Plugins (logP logD pKa etc...): 410
publication
·
11 months ago
Low-basicity 5-HT7 Receptor Agonists Synthesized Using the van Leusen Multicomponent Protocol
by
Katarzyna Kiec-Kononowicz
,
Rafał Kurczab
,
Andrzej J. Bojarski
,
Jakub Staron
,
Grzegorz Satala
,
Ryszard Bugno
,
Adam S. Hogendorf
,
Agata Hogendorf
,
Tomasz Lenda
,
Maria Walczak
,
Gniewomir Latacz
,
Jadwiga Handzlik
,
Joanna M. Wieronska
,
Monika Wozniak
,
Paulina Cieslik
(
Jagiellonian University Medical College
,
Polish Academy of Sciences
)
publication
·
1 year ago
Removal of polar organic micropollutants by pilot-scale reverse osmosis drinking water treatment
by
Vittorio Albergamo
,
Bastiaan Blankert
,
Emile R. Cornelissen
,
Bas Hofs
,
Willem-Jan Knibbe
,
Walter van der Meer
,
Pim de Voogt
(
Ghent University
,
Nanyang Technological University
,
University of Twente
,
University of Amsterdam
,
Oasen Drinking Water Company
,
KWR Watercycle Research Institute
)
publication
·
1 year ago
A computer-based prediction platform for the reaction of ozone with organic compounds in aqueous solution: kinetics and mechanisms
by
Minju Lee
,
Lorenz C. Blum
,
Emanuel Schmid
,
Kathrin Fennerc
,
Urs von Gunten
(
Eawag
,
École Polytechnique Fédérale de Lausanne
,
ETH Zurich
,
University of Zurich
)
publication
·
1 year ago
A Homodimer Model Can Resolve the Conundrum as to How Cytochrome P450 Oxidoreductase and Cytochrome b5 Compete for the Same Binding Site on Cytochrome P450c17
by
Michael W. Parker
,
Jessica K. Holien
,
Alan J. Conley
,
C. Jo Corbin
,
Raymond J. Rodgers
,
Lisandra L. Martin
(
Monash University
,
University of California Davis
,
University of Melbourne
,
University of Adelaide
,
St. Vincent's Institute of Medical Research
)
publication
·
1 year ago
In Silico Identification of JMJD3 Demethylase Inhibitors
by
C. Esposito
,
L. Wiedmer
,
A. Caflisch
(
University of Zurich
)
publication
·
1 year ago
P-Type Low-Molecular-Weight Hydrogelators
by
Emily R. Draper
,
Bart Dietrich
,
Christopher Brasnett
,
Stephen Sproules
,
Tom O. McDonald
,
Annela M. Seddon
,
and Dave J. Adams
(
University of Liverpool
,
University of Glasgow
,
University of Bristol
)
publication
·
1 year ago
Potential of marine natural products against drug-resistant fungal, viral, and parasitic infections
by
Ronald J. Quinn
,
Usama Ramadan Abdelmohsen
,
Srikkanth Balasubramanian
,
Tobias A Oelschlaeger
,
Tanja Grkovic
,
Ngoc B Pham
,
Ute Hentschel
(
University of Würzburg
,
Griffith University
,
Minia University
,
Christian Albrechts University
)
publication
·
1 year ago
Highly Potent, Stable, and Selective Dimeric Hetarylpropylguanidine-Type Histamine H2 Receptor Agonists
by
Steffen Pockes
,
David Wifling
,
Max Keller
,
Armin Buschauer
,
Sigurd Elz
(
University of Regensburg
)
publication
·
1 year ago
Atom-by-atom tuning of the electrostatic potassiumchannel modulator dehydroabietic acid
by
Nina E. Ottosson
,
Malin Silverå Ejneby
,
Xiongyu Wu
,
Peter Konradsson
,
Fredrik Elinder
,
E. Peter Munger
,
Ingemar Lundstrom
(
Linköping University
)
publication
·
1 year ago
Ranking docking poses by graph matching of protein–ligand interactions: lessons learned from the D3R Grand Challenge 2
by
Guillaume Bret
,
Didier Rognan
,
Priscila da Silva Figueiredo Celestino Gomes
,
Franck Da Silva
(
Universidade Federal do Rio de Janeiro
,
Centre National pour la Recherche Scientifique (CNRS)
,
University of Strasbourg
)
publication
·
1 year ago
Minimalist Approach to Design of ComplexityEnriched Bioactive Small Molecules: Discovery of Phenanthrenoid Mimics as Antiproliferative Agents
by
Fernando Alonso
,
Maria Josefina Quezada
,
Gabriel F. Gola
,
Victoria Richmond
,
Gabriela M. Cabrera
,
Andrea A. Barquero
,
Javier A. Ramirez
(
University of Buenos Aires
)
news
·
1 year ago
Rapid chemical intelligence for your web
by
Eufrozina Hoffmann
,
Árpád Figyelmesi
(
ChemAxon
)
blog
publication
·
1 year ago
Synthesis, Docking Simulation, Biological Evaluations and 3D-QSAR Study of 1,4-Dihydropyridines as Calcium Channel Blockers
by
Tarek Fathy El-Moselhy
,
Peter Ayoub Sidhom
,
Eman Ahmed Esmat
,
Nageh Ahmed El-Mahdyb
(
Tanta University
)
publication
·
1 year ago
Toward More Drug Like Inhibitors of Trypanosome Alternative Oxidase
by
Simon E. Ward
,
Ryan A. West
,
Thomas Cunningham
,
Lewis E. Pennicott
,
Srinivasa P. S. Rao
(
University of Sussex
,
Cardiff University
,
Novartis Institutes for Tropical Diseases
)
publication
·
1 year ago
Microwave-assisted diastereoselective two-step three-component synthesis for rapid access to drug-like libraries of substituted 3-amino-b-lactams
by
Guido V. Janssen
,
Joyce A.C. van den Heuvel
,
Rik P. Megens
,
Jorg C.J. Benningshof
,
Huib Ovaa
(
Leiden University Medical Center
,
Netherlands Cancer Institute
)
publication
·
1 year ago
Synthesis of a Fluorescent Analogue of Paclitaxel that Selectively Binds Microtubules and Sensitively Detects Efflux by P-Glycoprotein
by
Molly M. Lee
,
Zhe Gao
,
Blake R. Peterson
(
The University of Kansas
)
publication
·
1 year ago
Towards the systematic crystallisation of molecular ionic cocrystals: insights from computed crystal form landscapes
by
Sharmarke Mohamed
,
Ahmad A. Alwan
,
Tomislav Friščić
,
Andrew J. Morris
,
Mihails Arhangelskis
(
Khalifa University of Science and Technology
,
McGill University
,
University of Birmingham
)
publication
·
1 year ago
Optimization of 2-Anilino 4-Amino Substituted Quinazolines into Potent Antimalarial Agents with Oral in Vivo Activity
by
Brad E. Sleebs
,
Alan F. Cowman
,
Paul R. Gilson
,
Cyrus Tan
,
Kate E. Jarman
,
Kym N. Lowes
,
Joan M. Curtis
,
William Nguyen
,
Adrian E. Di Rago
,
Hayley E. Bullen
,
Boris Prinz
,
Sandra Duffy
,
Jonathan B. Baell
,
Craig A. Hutton
,
Helene Jousset Subroux
,
Brendan S. Crabb
,
Vicky M. Avery
(
Griffith University
,
Monash University
,
University of Melbourne
,
The Walter and Eliza Hall Institute of Medical Research
,
Macfarlane Burnet Institute for Medical Research and Public Health
)
presentation
·
1 year ago
Evaluation of different algorithms in QSRR to filter false positive annotations in LC-MS based metabolomics
by
Michael Witting
(
Helmholtz Zentrum München
)
publication
·
1 year ago
Solid-phase extraction as sample preparation of water samples for cell-based and other in vitro bioassays
by
Martin Krauss
,
Juliane Hollender
,
Tobias Schulze
,
Werner Brack
,
Wibke Busch
,
Beate I. Escher
,
Peta A. Neale
,
Selim Aıt-Aıssa
,
Emmanuelle Maillot-Marechal
,
Nicole A. Munz
,
Rita Schlichting
,
Bernadette Vogler
(
Swiss Federal Institute of Aquatic Science and Technology
,
Griffith University
,
ETH Zurich
,
Aachen University
)
publication
·
1 year ago
Identification of Two Phosphate Starvation-induced Wall Teichoic Acid Hydrolases Provides First Insights into the Degradative Pathway of a Key Bacterial Cell Wall Component
by
Cullen L. Myers
,
Franco K. K. Li
,
Byoung-Mo Koo
,
Omar M. El-Halfawy
,
Shawn French
,
Carol A. Gross
,
Natalie C. J. Strynadka
,
Eric D. Brown
(
University of British Columbia
,
McMaster University
,
University of California at San Francisco
)
publication
·
1 year 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
Pedro J. Gonzalez-Cabrera
,
Marie-Therese Schaeffer
,
Jacqueline Chapman
,
Euijung Jo
,
Peter Chase
,
Tim Spicer
,
Peter Hodder
,
Hugh Rosen
,
Stephan C. Schürer
,
Steven J. Brown
(
The Scripps Research Institute
)
publication
·
1 year ago
Effect-directed analysis (EDA) of Danube River water sample receiving untreated municipal wastewater from Novi Sad, Serbia
by
Martin Krauss
,
Werner Brack
,
Muhammad Arslan Kamal Hashmi
,
Beate I. Escher
,
Ivana Teodorovic
(
Helmholtz Centre for Environmental Research
,
University Tübingen
,
University of Novi Sad
)
publication
·
1 year ago
Identification of Mutagenic Aromatic Amines in River Samples with Industrial Wastewater Impact
by
Martin Krauss
,
Werner Brack
,
Melis Muz
,
Janek Paul Dann
,
Felix Jager
(
Helmholtz Centre for Environmental Research
,
Aachen University
)
publication
·
1 year ago
Toward More Drug Like Inhibitors of Trypanosome Alternative Oxidase
by
Simon E. Ward
,
Ryan A. West
,
Thomas Cunningham
,
Lewis E. Pennicott
,
Srinivasa P. S. Rao
(
University of Sussex
,
Cardiff University
)
publication
·
1 year ago
Rational evaluation of the therapeutic effect and dosimetry of auger electrons for radionuclide therapy in a cell culture model
by
Ayaka Shinohara
,
Hirofumi Hanaoka
,
Tetsuya Sakashita
,
Tatsuhiko Sato
,
Aiko Yamaguchi
,
Noriko S. Ishioka
,
Yoshito Tsushima
(
Gunma University
,
National Institutes for Quantum and Radiological Science and Technology
,
Japan Atomic Energy Agency
)
publication
·
1 year ago
Conformation-switchable helical polypeptide eliciting selective pro-apoptotic activity for cancer therapy
by
DaeYong Leea
,
Soo-Hwan Leeb
,
Youjin Nab
,
Ilkoo Noha
,
JongHoon Haa
,
Jisang Yooa
,
Hyun Bae Banga
,
Jong Hyun Parka
,
Ki Jun Jeonga
,
Chae-Ok Yunb
,
Yeu-Chun Kima
(
Korea Advanced Institute of Science and Technology
,
Hanyang University
)
publication
·
1 year ago
Discovery and Characterization of a Peptoid with Antifungal Activity against Cryptococcus neoformans
by
Ashley E. Corson
,
Scott A. Armstrong
,
Matthew E. Wright
,
Erin E. McClelland
,
Kevin L. Bicker
(
Middle Tennessee State University
)
publication
·
1 year ago
Development of a Reverse Phase HPLC Retention Index Model for Nontargeted Metabolomics Using Synthetic Compounds.
by
L. Mark Hall
,
Dennis W. Hill
,
Kelly Bugden
,
Shannon Cawley
,
Lowell H. Hall
,
Ming-Hui Chen
,
David F. Grant
(
University of Connecticut
)
publication
·
1 year ago
A sediment extraction and cleanup method for wide-scope multitarget screening by liquid chromatography-high-resolution mass spectrometry
by
Martin Krauss
,
Tobias Schulze
,
Werner Brack
,
Liza-Marie Beckers
,
Riccardo Massei
,
Harry Byers
(
Helmholtz Centre for Environmental Research
,
Aachen University
,
Lund University
)
poster
·
1 year ago
Partitioning kinetics of polar organic contaminants to Oasis HLB® as a function of pH and ionic strength for optimisation of passive sampling and solid phase extraction approaches
by
Yoonah Jeong
,
Kilian E.C. Smith
,
Andreas Schäffer
(
Korea Institute of Science and Technology
,
Aachen University
)
poster
·
1 year ago
LigQ: An open-access protein & ligand structural similarity based tool for the enrichment of Virtual Screening compound sets
by
Leandro G. Radusky
,
Javier Luque
,
Xavier Barril
,
Marcelo A. Marti
,
Adrian G. Turjanski
(
University of Barcelona University of Barcelona
,
University of Buenos Aires University of Buenos Aires
)
publication
·
1 year ago
Sorption behavior of 20 wastewater originated micropollutants in groundwater — Column experiments with pharmaceutical residues and industrial agents
by
Victoria Burke
,
Svantje Treumann
,
Uwe Duennbier
,
Janek Greskowiak
,
Gudrun Massmann
(
Universität Oldenburg
)
publication
·
1 year ago
Hydrolysis of the phosphoanhydride linkage of cyclic ADP-ribose by the Mn2+-dependent ADP-ribose/CDP-alcohol pyrophosphatase
by
Jose Canales
,
Ascension Fernandez
,
Alicia Cabezas
,
Joaquim Rui Rodrigues
,
Jose Carlos Cameselle
,
Maria Jesus Costas
,
Rui Ferreira
,
Joao Meireles Ribeiro
(
Universidad de Extremadura
,
Universidade de Évora
)
publication
·
1 year ago
The non-specific binding of tyrosine kinase inhibitors to human liver microsomes
by
John O. Miners
,
Pramod C. Nair
,
Kushari Burns
,
Andrew Rowland
,
Peter I Mackenzie
,
Kathleen M Knights
(
Flinders University
)
publication
·
1 year ago
227 Views of RNA: Is RNA Unique in Its Chemical Isomer Space?
by
Markus Meringer
,
H. James Cleaves II
,
Jay Goodwin
(
Tokyo Institute of Technology
,
Princeton University
,
Blue Marble Space Institute of Science
,
Georgia Institute of Technology
,
Earth Observation Center (EOC)
,
Emory University
)
publication
·
1 year ago
Antivirulent and Antibiofilm Salicylidene Acylhydrazide Complexes in Solution and at Interfaces
by
Shoghik Hakobyan
(
Umeå University
)
publication
·
1 year ago
Discovery of high affinity inhibitors of Leishmania donovani N-myristoyltransferase
by
Mark D. Rackham
,
Zhiyong Yu
,
James A. Brannigan
,
William P. Heal
,
Daniel Paape
,
Victoria Barker
,
Anthony J. Wilkinson
,
Deborah F. Smith
,
Robin J. Leatherbarrow
,
Edward W. Tate
(
University of York
,
University College London
)
publication
·
1 year ago
Consistent Estimation of Gibbs Energy Using Component Contributions
by
Hulda S. Haraldsdóttir
,
Ronan M. T. Fleming
,
Ron Milo
,
Elad Noor1
(
University of Iceland
,
Weizmann Institute of Science
,
University of Luxembourg
)
publication
·
1 year ago
Scaffold hopping approach on the route to selective tankyrase inhibitors
by
Antonio Macchiarulo
,
Paride Liscio
,
Andrea Carotti
,
Stefania Asciutti
,
Martina Ferri
,
Maira M. Pires
,
Sara Valloscuro
,
Jacob Ziff
,
Neil R. Clark
,
Stuart A. Aaronson
,
Roberto Pellicciari
,
Emidio Camaioni
(
University of Perugia
,
Icahn School of Medicine at Mount Sinai
)
publication
·
1 year ago
Micropollutants in European Rivers: A Mode of Action Survey to Support the Development of Effect-Based Tools for Water Monitoring
by
Martin Krauss
,
Tobias Schulze
,
Wibke Busch
,
Susanne Schmidt
,
Ralph Kuhne
,
Rolf Altenburger
(
UFZ-Helmholtz Centre for Environmental Research
)
publication
·
1 year ago
Quantitative Structure-Retention Relationship Models To Support Nontarget High-Resolution Mass Spectrometric Screening of Emerging Contaminants in Environmental Samples
by
Reza Aalizadeh
,
Nikolaos S. Thomaidis
,
Anna A. Bletsou
,
Pablo Gago-Ferrero
(
University of Athens
)
publication
·
1 year ago
Transition State Mimetics of the Plasmodium Export Element Are Potent Inhibitors of Plasmepsin V from P. falciparum and P. vivax
by
Brad E. Sleebs
,
Michelle Gazdik
,
Matthew T. O’Neill
,
Pravin Rajasekaran
,
Sash Lopaticki
,
Kurt Lackovic
,
Kym Lowes
,
Brian J. Smith
,
Alan F. Cowman
,
Justin A. Boddey
(
The Walter and Eliza Hall Institute of Medical Research
,
The University of Melbourne
)
publication
·
1 year ago
Development of a Peptidomimetic Antagonist of Neuropeptide FF Receptors for the Prevention of Opioid-Induced Hyperalgesia
by
Jean-Paul Humbert
,
Severine Schneider
,
Isabelle Bertin
,
Patrick Wagner
,
Martine Schmitt
,
Emilie Laboureyras
,
Benoît Petit-Demouliere
,
Elodie Schneider
,
Catherine Mollereau
,
Guy Simonnet
,
Jean-Jacques Bourguignon
,
Fredéric Bihel
(
University of Strasbourg
,
University of Bordeaux
,
University of Toulouse
)
publication
·
1 year ago
Prediction and interpretation of the lipophilicity of small peptides
by
Alessia Visconti
,
Giuseppe Ermondi
,
Giulia Caron
,
Roberto Esposito
(
Imperial College London
)
publication
·
1 year ago
Acid-base crystalline complexes and the pKa rule
by
Aurora J. Cruz-Cabeza
(
University of Amsterdam
,
ams
)
publication
·
1 year ago
An atom-efficient and convergent approach to the preparation of NS5A inhibitors by C-H activation
by
Thomas O. Moore
,
Michael Paradowski
,
Simon E. Ward
(
University of Sussex
)
publication
·
1 year ago
Extracting Conformational Ensembles of Small Molecules from Molecular Dynamics Simulations: Ampicillin as a Test Case
by
Giuliano Malloci
,
Giovanni Serra
,
Andrea Bosin
,
Attilio Vittorio Vargiu
(
Cittadella Universitaria
,
University of Cagliari
)
publication
·
1 year ago
Physicochemical properties of medicinal compounds in the World Health Organisation's anatomical therapeutic chemical classification
by
Francesca Pace
,
Frederick Lia
,
Claude Farrugia
(
University of Malta
)
publication
·
1 year ago
Novel ligands of Choline Acetyltransferase designed by in silico molecular docking, hologram QSAR and lead optimization
by
Rajnish Kumar
,
Bengt Långström
,
Taher Darreh-Shori
(
Uppsala University
,
Karolinska Institute
)
publication
·
1 year ago
Analysis of non-peptidic compounds as potential malarial inhibitors against Plasmodial cysteine proteases via integrated virtual screening workflow
by
Thommas M. Musyoka
,
Aquillah M. Kanzi
,
Kevin A. Lobb
,
Özlem Tastan Bishop
(
University of Pretoria
,
University of Rhodes
)
publication
·
1 year ago
The role of human CYP2C8 in the metabolizing of montelukast-like compounds: a computational study
by
Rahim Ghadari
(
University of Tabriz
)
publication
·
1 year ago
Pyrazolylamine Derivatives Reveal the Conformational Switching between Type I and Type II Binding Modes of Anaplastic Lymphoma Kinase (ALK)
by
Chih-Hsiang Tu
,
Wen-Hsing Lin
,
Yi-Hui Peng
,
Tsu Hsu
,
Jian-Sung Wu
,
Chun-Yu Chang
,
Cheng-Tai Lu
,
Ping-Chiang Lyu
,
Chuan Shih
,
Weir-Torn Jiaang
,
Su-Ying Wu
(
National Tsing Hua University
,
National Health Research Institutes
)
publication
·
1 year ago
Structure and function of multidrug and toxin extrusion proteins (MATEs) and their relevance to drug therapy and personalized medicine
by
Anne T. Nies
,
Katja Damme
,
Stephan Kruck
,
Elke Schaeffeler
,
Matthias Schwab
(
University of Tübingen
,
Dr. Margarete Fischer-Bosch Institute of Clinical Pharmacology (IKP)
)
publication
·
1 year 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
·
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
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
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
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
)
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