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Total posts by Calculator Plugins (logP logD pKa etc...): 422
publication
·
9 years ago
Discovery of NMDA Glycine Site Inhibitors from the Chemical Universe Database GDB
by
Kong Nguyen
,
Salahuddin Syed
,
Stephan Urwyler
,
Daniel Bertrand
,
Jean-Louis Reymond
,
Sonia Bertrand
(
University of Berne
)
publication
·
9 years ago
Classification of Organic Molecules by Molecular Quantum Numbers
by
Kong Nguyen
,
Lorenz Blum
,
Jean-Louis Reymond
,
Ruud van Deursen
(
University of Berne
)
publication
·
9 years ago
Structure-Activity Relationship Investigations Of Leishmanicidal N-Benzylcytisine Derivatives
by
Malakhat A. Turabekova
,
Valentina I. Vinogradova
,
Karl A. Werbovetz
,
Jeffrey Capers
,
Bakhtiyor F. Rasulev
,
Mikhail G. Levkovich
,
Shukhrat B. Rakhimov
,
Nasrulla D. Abdullaev
(
National University of Uzbekistan
)
publication
·
9 years ago
Screening for Small Molecules' Bilayer-Modifying Potential Using a Gramicidin-Based Fluorescence Assay
by
Helgi I. Ingolfsson
,
Olaf Sparre Andersen
(
Weill Cornell Medical College
)
publication
·
9 years ago
A novel hypothesis for the binding mode of HERG channel blockers
by
Han Choe
,
Kwang Hoon Nah
,
Soo Nam Lee
,
Han Sam Lee
,
Hui Sun Lee
,
Su Hyun Jo
,
Chae Hun Leem
,
Yeon Jin Jang
(
University of Ulsan
)
publication
·
9 years ago
A New Class of Selective Myocardial Calcium Channel Modulators. 2. Role of the Acetal Chain in Oxadiazol-3-one Derivatives
by
Roberta Budriesi
,
Emanuele Carosati
,
Alberto Chiarini
,
Barbara Cosimelli
,
Gabriele Cruciani
,
Pierfranco Ioan
,
Domenico Spinelli
,
Raffaella Spisani
(
Università degli Studi di Napoli Federico II
,
Università degli Studi di Perugia
)
publication
·
9 years ago
Fuzzy Tricentric Pharmacophore Fingerprints. 2. Application of Topological Fuzzy Pharmacophore Triplets in Quantitative Structure? Activity Relationships
by
Dragos Horvath
,
Fanny Bonachera
(
Université de Lille
)
publication
·
9 years ago
A simple and efficient approach to reversed-phase HPLC method screening
by
Kallol M. Biswas
,
Bryan C. Castle
,
Bernard A. Olsen
,
Donald S. Risley
,
Michael J. Skibic
,
Paul B. Wright
(
Eli Lilly and Co.
)
publication
·
9 years ago
The X-ray structure of ricin A chain with a novel inhibitor
by
Yan Bai
,
Arthur F. Monzingo
,
Jon D. Robertus
(
University of Texas
)
publication
·
9 years ago
A short series of antidiabetic sulfonylureas exhibit multiple ligand PPARγ-binding patterns
by
Alban Arrault
,
Stéphane Rocchi
,
Frédéric Picard
,
Pierre Maurois
,
Bernard Pirotte
,
Joseph Vamecq
(
Université de Lille
)
publication
·
9 years ago
A Multivariate Approach to Investigate Docking Parameters' Effects on Docking Performance
by
C. David Andersson
,
Elin Thysell
,
Anton Lindstrom
,
Max Bylesjo
,
Florian Raubacher
,
Anna Linusson
(
Umeå University
)
poster
·
9 years ago
Statistical Ligand Efficiencies effect-specific compound library filtering
by
Peter Hari
,
Zoltán Simon
,
Ágnes Peragovics
,
Margit Vigh-Smeller
,
Balázs Jelinek
,
Pál Czobor
,
Csaba Hetényi
,
András Málnási-Csizmadia
(
Eötvös Loránd University
)
presentation
·
10 years ago
Perspiration, Inspiration, and Happenstance in Scientific Discoveries
by
Yvonne Martin
(
Martin Consulting
)
presentation
·
10 years ago
Interactive structure standardization
by
Dragos Horvath
(
Université de Strasbourg
,
Centre National pour la Recherche Scientifique (CNRS)
)
presentation
·
10 years ago
Computational toxicology - in silico assessment of the hERG channel inhibition potential for the early drug cardiotoxicity testing
by
Aleksander Mendyk
(
Jagiellonian University
)
presentation
·
10 years ago
Blobs of hope and other flights of fancy
by
Steven W. Muchmore
(
Abbott Laboratories
)
publication
·
10 years ago
In Silico Prediction of Blood-Brain Barrier Permeation Using the Calculated Molecular Cross-Sectional Area as Main Parameter
by
Grégori Gerebtzoff
,
Anna Seelig
(
University of Basel
)
poster
·
10 years ago
Comparison of pKa predictors on in-house dataset
by
György T. Balogh
,
Ákos Tarcsay
(
Richter Gedeon
)
featured
news
·
10 years ago
Generating a Rule of 7 Profile
by
Chris Swain
(
Macs in Chemistry
)
presentation
·
10 years ago
Methods for robust and efficient tautomer enumeration, tautomer searching and tautomer duplicate filtering presented at the ACS meeting, Boston, 2010
by
Szabolcs Csepregi
(
ChemAxon
)
presentation
·
10 years ago
Evaluation of Software for Property Predictions
by
Yvonne Martin
(
Abbott Laboratories
)
presentation
·
10 years ago
Methods for robust and efficient tautomer enumeration, tautomer searching and tautomer duplicate filtering
by
Szabolcs Csepregi
(
ChemAxon
)
poster
·
10 years ago
Comparison of pKa predictors on in-house dataset
by
György T. Balogh
,
Ákos Tarcsay
(
Richter Gedeon
)
presentation
·
11 years ago
Drug Discovery Drama
by
Miklós Vargyas
,
Adrián Kalászi
,
Gábor Imre
,
Tímea Polgár
(
ChemAxon
)
presentation
·
11 years ago
Pharmacophore and physico-chemical property-colored fragmental descriptors
by
Dragos Horvath
,
Fiorella Ruggiu
,
Gilles Marcou
,
Alexandre Varnek
(
Université de Strasbourg
,
Centre National pour la Recherche Scientifique (CNRS)
)
featured
presentation
·
11 years ago
Chemonaut: on-line compound sourcing platform
by
Anna Rzepiela
(
Pyxis Discovery
)
presentation
·
11 years ago
Methods for robust and efficient tautomer enumeration, tautomer searching and tautomer duplicate filtering
by
Szabolcs Csepregi
(
ChemAxon
)
presentation
·
11 years ago
Tautomerism in chemical information management systems
by
Wendy Warr
(
Wendy Warr & Associates
)
news
·
11 years ago
Evaluation of pKa Estimation Methods on 211 Druglike Compounds
presentation
·
11 years ago
Command line tools of ChemAxon: tips and tricks
by
György Pirok
(
ChemAxon
)
presentation
·
11 years ago
Tautomers: A Rant
by
Yvonne Martin
(
Martin Consulting
)
presentation
·
11 years ago
Training pKa and logP prediction
by
József Szegezdi
(
ChemAxon
)
presentation
·
11 years ago
Command line tools of ChemAxon: tips and tricks
by
György Pirok
(
ChemAxon
)
poster
·
12 years ago
Chemical Terms - Functions for Cheminformatics
by
György Pirok
,
et al
(
ChemAxon
)
poster
·
12 years ago
Diversity Oriented Virtual Compound Selection Strategy for High Throughput Cell Based Screening of Potential Anticancer Agents
by
et al
,
Anna Gulyás-Forró
(
AMRI Hungary
)
poster
·
12 years ago
Assessment of GPCR ligands Diversity Using Molecular Properties-Based Functional Radars and Fragment Analysis
by
Stéphane Marcel
,
Ismail Ijjaali
,
François Petitet
,
Benjamin Morlon
,
Elodie Dubus
,
Dominique Neaud
(
Aureus Pharma
)
presentation
·
12 years ago
Calculator Plugins
(
ChemAxon
)
presentation
·
12 years ago
Sketching, viewing and predicting properties with Marvin: features, tips and tricks
by
György Pirok
(
ChemAxon
)
poster
·
12 years ago
Chemical Terms - Functions for Cheminformatics
by
Szabolcs Csepregi
,
Miklós Vargyas
,
György Pirok
,
Ákos Papp
,
József Szegezdi
,
Ferenc Csizmadia
,
Nóra Máté
,
Zsolt Mohácsi
,
Attila Szabó
,
István Rábel
(
ChemAxon
)
presentation
·
12 years ago
DockingServer: GUI-based molecular docking on the web using Chemaxon tools
by
Eszter Hazai
,
László Demkó
,
Peter Hari
,
Zsolt Bikadi
,
Sándor Kovács
(
Virtua Drug
)
presentation
·
12 years ago
HSP90 Ligands Chemical Diversity of Known Molecules and Discovery of New Potential Hits by Virtual Screening
by
Davide Audisio
(
Aureus Pharma
)
presentation
·
12 years ago
VSEngine - Similarity & Property prediction based Virtual Screening Web Services
by
Dragos Horvath
(
Université de Strasbourg
,
Centre National pour la Recherche Scientifique (CNRS)
)
presentation
·
12 years ago
Calculator plugins - physico-chemical properties in a blink
by
Annamária Jakab
(
ChemAxon
)
poster
·
13 years ago
A method for calculating the pKa values of small and large molecules
by
József Szegezdi
,
Ferenc Csizmadia
(
ChemAxon
)
poster
·
13 years ago
Tautomer generation. pKa based dominance conditions for generating dominant tautomers
by
József Szegezdi
,
Ferenc Csizmadia
(
ChemAxon
)
presentation
·
13 years ago
[email protected]
Web Portal for Massively Parallel Flexible Docking, using the ChemAxon Toolkit
by
Dragos Horvath
(
Université de Strasbourg
,
Centre National pour la Recherche Scientifique (CNRS)
)
presentation
·
13 years ago
Introducing Parameter-Free Linear Relationship (PFLR) for 3D QSAR
by
Ödön Farkas
(
ChemAxon
)
presentation
·
13 years ago
Integrating JChem, Marvin, and Calculator Plugins into a Collaborative Drug Discovery (CDD) Database for Neglected Diseases: Arc
by
Barry Bunin
(
Collaborative Drug Discovery
)
presentation
·
13 years ago
Chemical Terms, a Language for Cheminformatics
by
György Pirok
(
ChemAxon
)
presentation
·
13 years ago
KNOWTOX, a Franco-Hungarian collaborative project relative to toxicity
by
Elodie Dubus
(
Aureus Pharma
)
poster
·
14 years ago
A method for calculating the pKa values of small and large molecules
by
József Szegezdi
,
Ferenc Csizmadia
(
ChemAxon
)
presentation
·
14 years ago
Chemical Terms, a Language for Cheminformatics
by
Szabolcs Csepregi
,
Miklós Vargyas
,
György Pirok
,
József Szegezdi
,
Ferenc Csizmadia
,
Nóra Máté
,
Zsolt Mohácsi
,
Attila Szabó
,
István Rábel
(
ChemAxon
)
presentation
·
14 years ago
pH-dependent Topological Fuzzy Pharmacophore Triplets
by
Dragos Horvath
(
Université de Strasbourg
,
Centre National pour la Recherche Scientifique (CNRS)
)
presentation
·
14 years ago
Working with and implementing your own Calculator Plugins
by
József Szegezdi
,
Nóra Máté
(
ChemAxon
)
presentation
·
14 years ago
Conformer Generation
by
Ödön Farkas
(
ChemAxon
,
Eötvös Loránd University
)
presentation
·
14 years ago
Structure based predictions - new Plugins
by
József Szegezdi
,
Zsolt Mohácsi
(
ChemAxon
)
presentation
·
14 years ago
ChemAxon products' role in ACE Organic, a Web-based organic chemistry homework program
by
Robert B. Grossman
(
University of Kentucky
)
presentation
·
15 years ago
Predicting structure properties with Calculator Plugins
by
Nóra Máté
(
ChemAxon
)
poster
·
17 years ago
Prediction of dissociation constant using microconstants
by
József Szegezdi
,
Ferenc Csizmadia
(
ChemAxon
)
poster
·
17 years ago
Prediction of distribution coefficient using microconstants
by
József Szegezdi
,
Ferenc Csizmadia
(
ChemAxon
)
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