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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)