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Total posts by Calculator Plugins (logP logD pKa etc...): 416
publication
·
8 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
·
8 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
·
8 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
·
8 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
·
8 years ago
Sorption and degradation in soils of veterinary ionophore antibiotics: monensin and lasalocid
by
Linda S. Lee
,
Stephen A. Sassman
(
Purdue University
)
presentation
·
8 years ago
The Lilly Open Innovation Drug Discovery Program
by
Daniel Robertson
(
Eli Lilly and Co.
)
presentation
·
8 years ago
Spinning up new predictors: NMR and aqueous solubility
by
Csaba Fábri
(
ChemAxon
)
poster
·
8 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
·
8 years ago
pKa and logP property prediction and training
by
József Szegezdi
,
Zsolt Mohácsi
,
Attila Szabó
(
ChemAxon
)
presentation
·
8 years ago
Custom Calculators in ChemAxon Tools and KNIME
by
Bob Marmon
(
Evotec
)
news
·
9 years ago
Scripting Dotmatics Vortex 3
by
Chris Swain
(
Macs in Chemistry
)
publication
·
9 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
·
9 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
·
9 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
·
9 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
·
9 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
·
9 years ago
Quantitative Approaches to Structure-Activity Relationships
by
Han van de Waterbeemd
,
Sally Rose
(
QSAR and Modeling Society
)
publication
·
9 years ago
Chapter 5.25 In Silico Prediction of Ionization
by
Robert Fraczkiewicz
(
Simulations Plus
)
publication
·
9 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
·
9 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
·
9 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
·
9 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
·
9 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
·
9 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
·
9 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
·
9 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
·
9 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
·
9 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
·
9 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
·
9 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
·
9 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
·
9 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
·
9 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
·
9 years ago
Malaria-Infected Mice Are Cured by Oral Administration of New Artemisinin Derivatives
by
Kimberly S. Petersen
,
Gary H. Posner
,
Alvin S. Kalinda
,
Wonsuk Chang
,
Lindsey Hess
,
Lauren Woodard
,
Sandra Sinisthaj
,
Aimee R. Usera
,
William Maio
,
Andrew S. Rosenthal
,
John G. D'Angelo
,
Remo Stohler
,
Jacques Chollet
,
Josefina Santo-Tomas
,
Christopher Snyder
,
Matthias Rottmann
,
Sergio Wittlin
,
Reto Brun
,
Theresa A. Shapiro
(
Johns Hopkins University
,
Swiss Tropical and Public Health Institute
)
publication
·
9 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
·
9 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
·
9 years ago
An Analysis of the Binding Efficiencies of Drugs and Their Leads in Successful Drug Discovery Programs
by
Emanuele Perola
(
Vertex Pharmaceuticals
)
publication
·
9 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
·
9 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
·
9 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
·
9 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
·
9 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
·
9 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
·
9 years ago
QSAR study of imidazoline antihypertensive drugs
by
Katarina M. Nikolic
,
Slavica Filipic
,
Danica Agbaba
(
University of Belgrade
)
publication
·
9 years ago
QSAR study of α-tocopherol derivatives with chemotherapeutic activity against human breast cancer cells
by
Katarina M. Nikolic
(
University of Belgrade
)
publication
·
9 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
)
publication
·
9 years ago
Design and QSAR study of analogs of α-tocopherol with enhanced antiproliferative activity against human breast adenocarcinoma cells
by
Katarina M. Nikolic
(
University of Belgrade
)
publication
·
9 years ago
Quantitative structure-imprinting factor relationship of molecularly imprinted polymers
by
Chanin Nantasenamat
,
Thanakorn Naenna
,
Virapong Prachayasittikul
,
Chartchalerm Isarankura Na Ayudhya
(
Mahidol University
)
publication
·
9 years ago
Anionic pH-sensitive pegylated lipoplexes to deliver DNA to tumors
by
Nathalie Mignet
,
Daniel Scherman
,
Cyrille Richard
,
Johanne Seguin
,
Celine Largeau
,
Michel Bessodes
(
École Nationale Supérieure de Chimie de Paris
,
Université Paris Descartes (Paris 5)
,
Centre National pour la Recherche Scientifique (CNRS)
,
Institut National de la Santé et de la Recherche Médicale (INSERM)
)
publication
·
9 years ago
The thermodynamic dissociation constants of the anticancer drugs camptothecine, 7-ethyl-10-hydroxycamptothecine, 10-hydroxycamptothecine and 7-ethylcamptothecine by the least-squares nonlinear regression of multiwavelength spectrophotometric pH-titration data
by
Milan Meloun
,
Sylva Bordovska
,
Ales Vrana
(
University of Pardubice
)
publication
·
9 years ago
The thermodynamic dissociation constants of four non-steroidal anti-inflammatory drugs by the least-squares nonlinear regression of multiwavelength spectrophotometric pH-titration data
by
Milan Meloun
,
Sylva Bordovska
,
Lubomír Galla
(
University of Pardubice
)
publication
·
9 years ago
Benchmarking and validating algorithms that estimate pK(a) values of drugs based on their molecular structures
by
Milan Meloun
,
Sylva Bordovska
(
University of Pardubice
)
publication
·
9 years ago
A novel computational strategy for the pK(a) estimation of drugs by non-linear regression of multiwavelength spectrophotometric pH-titration data exhibiting small spectral changes
by
Milan Meloun
,
Sylva Bordovska
,
Tomas Syrovy
(
University of Pardubice
)
publication
·
9 years ago
Combined Ligand and Structure Based Approaches for Narrowing on the Essential Physicochemical Characteristics for CDK4 Inhibition
by
Nahren Manuel Mascarenhas
,
Nanda Ghoshal
(
Indian Institute of Chemical Biology (CSIR)
)
publication
·
9 years ago
Characterization of antihistamine-human serum protein interactions by capillary electrophoresis
by
Vives Salvador Sagrado
,
Rosa Maria Villanueva-Camanas
,
Maria Jose Medina-Hernandez
,
Maria A. Martinez-Gomez
,
Mercedes M. Carril-Aviles
(
Universidad de Valencia
)
publication
·
9 years ago
Biopartitioning micellar chromatography to predict blood to lung, blood to liver, blood to fat and blood to skin partition coefficients of drugs
by
Vives Salvador Sagrado
,
Yolanda Martín-Biosca
,
Sagrario Torres-Cartas
,
Rosa Maria Villanueva-Camanas
,
Maria Jose Medina-Hernandez
(
Universidad de Valencia
)
publication
·
9 years ago
Antibody Recognition and Conformational Flexibility of a Plaque-Specific ?-Amyloid Epitope Modulated by Non-native Peptide Flanking Regions
by
Adrián Kalászi
,
Ödön Farkas
,
Marilena Manea
,
Gábor Mezo
,
Kata Horvati
,
Andrea Bodor
,
Aniko Horvath
,
Andras Perczel
,
Michael Przybylski
,
Ferenc Hudecz
(
Eötvös Loránd University
)
publication
·
9 years ago
Evaluation of pKa Estimation Methods on 211 Druglike Compounds
by
John Manchester
,
Grant Walkup
,
Olga Rivin
,
Zhiping You
(
AstraZeneca
)
publication
·
9 years ago
Synthesis, induced-fit docking investigations, and in vitro aldose reductase inhibitory activity of non-carboxylic acid containing 2,4-thiazolidinedione derivatives
by
Rosanna Maccari
,
Rosaria Ottana
,
Rosella Ciurleo
,
Dietmar Rakowitz
,
Barbara Matuszczak
,
Christian Laggner
,
Thierry Langer
(
Università di Messina
)
publication
·
9 years ago
Sulfonamide Linked Neoglycoconjugates?A New Class of Inhibitors for Cancer-Associated Carbonic Anhydrases
by
Claudiu T. Supuran
,
Marie Lopez
,
Laurent F. Bornaghi
,
Alessio Innocenti
,
Daniela Vullo
,
Susan A. Charman
,
Sally-Ann Poulsen
(
Università degli Studi di Firenze
,
Griffith University
,
Monash University
)
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