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Total posts by Calculator Plugins (logP logD pKa etc...): 415

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 · 9 years ago
Perspiration, Inspiration, and Happenstance in Scientific Discoveries
by Yvonne Martin (Martin Consulting)
presentation · 9 years ago
Interactive structure standardization
by Dragos Horvath (Université de Strasbourg, Centre National pour la Recherche Scientifique (CNRS))
presentation · 9 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 · 9 years ago
Blobs of hope and other flights of fancy
by Steven W. Muchmore (Abbott Laboratories)
publication · 9 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 · 9 years ago
Comparison of pKa predictors on in-house dataset
by György T. Balogh, Ákos Tarcsay (Richter Gedeon)
featured
news · 9 years ago
Generating a Rule of 7 Profile
by Chris Swain (Macs in Chemistry)
presentation · 9 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 · 9 years ago
Evaluation of Software for Property Predictions
by Yvonne Martin (Abbott Laboratories)
presentation · 9 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 · 10 years ago
Drug Discovery Drama
by Miklós Vargyas, Adrián Kalászi, Gábor Imre, Tímea Polgár (ChemAxon)
presentation · 10 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 · 10 years ago
Chemonaut: on-line compound sourcing platform 
by Anna Rzepiela (Pyxis Discovery)
presentation · 10 years ago
Methods for robust and efficient tautomer enumeration, tautomer searching and  tautomer duplicate filtering
by Szabolcs Csepregi (ChemAxon)
presentation · 10 years ago
Tautomerism in chemical information management systems
by Wendy Warr (Wendy Warr & Associates)
news · 10 years ago
Evaluation of pKa Estimation Methods on 211 Druglike Compounds
presentation · 10 years ago
Command line tools of ChemAxon: tips and tricks
by György Pirok (ChemAxon)
presentation · 10 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 · 11 years ago
Chemical Terms - Functions for Cheminformatics
by György Pirok, et al (ChemAxon)
poster · 11 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 · 11 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 · 11 years ago
Calculator Plugins
(ChemAxon)
presentation · 11 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 · 12 years ago
A method for calculating the pKa values of small and large molecules
by József Szegezdi, Ferenc Csizmadia (ChemAxon)
poster · 12 years ago
Tautomer generation. pKa based dominance conditions for generating dominant tautomers
by József Szegezdi, Ferenc Csizmadia (ChemAxon)
presentation · 13 years ago
Docking@Grid-A 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 · 13 years ago
A method for calculating the pKa values of small and large molecules
by József Szegezdi, Ferenc Csizmadia (ChemAxon)
presentation · 13 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 · 16 years ago
Prediction of dissociation constant using microconstants
by József Szegezdi, Ferenc Csizmadia (ChemAxon)
poster · 16 years ago
Prediction of distribution coefficient using microconstants
by József Szegezdi, Ferenc Csizmadia (ChemAxon)
poster · 16 years ago
Virtual Screening Using Fingerprints Part I. A Hybrid Approach to Pharmacophore Point Perception
by Miklós Vargyas, György Pirok, Ferenc Csizmadia, Modest von Korff, Matthias Steger (ChemAxon)
poster · 17 years ago
New Way of Mono-BOC Protection of Diamines
by József Szegezdi, László Kovács (ChemAxon, InFarmatik)