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Total posts by Screen: 66

publication · 3 years ago
MScreen: An Integrated Compound Management and High Throughput Screening (HTS) Data Storage and Analysis System
by Richard R. Neubig, Paul D. Kirchhoff, Renju T. Jacob, Martha J. Larsen, Scott D. Larsen, David H. Sherman (University of Michigan)
publication · 3 years ago
Breaking the hierarchy - a new cluster selection mechanism for hierarchical clustering methods
by Peter Hari, András Málnási-Csizmadia, Gergely Zahoránszky-Kőhalmi, László A Zahoránszky, Gyula Y Katona, Katharina A Zweig (Eötvös Loránd University, Budapest University of Technology and Economics, DELTA Informatika Zrt)
publication · 4 years ago
Tuning hERG Out: Antitarget QSAR Models for Drug Development
by Eugene Muratov, Alexander Tropsha, Rodolpho C. Braga, Vinícius Alves, Meryck Silva, Dennis Fourches, Carolina H. Andrade (University of North Carolina at Chapel Hill, Federal University of Goiás)
post · 5 years ago
3D Ligand-based virtual screening techniques of ChemAxon
by Dániel Szisz (ChemAxon)
webinar · 5 years ago
3D Ligand-based virtual screening techniques of ChemAxon
by Dániel Szisz
post · 5 years ago
Screen3D: A Novel Fully Flexible High-Throughput Shape-Similarity Search Method
by Adrián Kalászi, Gábor Imre, Tímea Polgár, Dániel Szisz (ChemAxon)
news · 5 years ago
New Approaches to Virtual Screening
by Iván Solt, Krisztián Niesz, Anna Tomin (ChemAxon)
virtual screening
presentation · 6 years ago
Machine Learning Applications with JChem
by Steven J. Wilkens (Takeda)
presentation · 6 years ago
Chemical Mixture Fingerprints and Applications
by Oleg Ursu (University of New Mexico)
presentation · 6 years ago
New 6.0 release bits
by Aurora Costache (ChemAxon)
poster · 6 years ago
Clustering of Small Molecules Based on Similarity Scores From Flexible 3D Alignment
by Adrián Kalászi, Gábor Imre, Tímea Polgár, Krisztián Niesz, Miklós Szabó (ChemAxon)
tutorial · 6 years ago
Screen GUI sneak peek
by Adrián Kalászi, Gábor Imre, Tímea Polgár, Miklós Szabó (ChemAxon)
publication · 6 years ago
High-throughput shape similarity screening: Screen3D
by ChemAxon team (ChemAxon)
poster · 6 years ago
Clustering of Small Molecules Based on Similarity Scores From Flexible 3D Alignment
by Adrián Kalászi, Gábor Imre, Tímea Polgár, Krisztián Niesz, Miklós Szabó (ChemAxon)
presentation · 6 years ago
Dealing with 'exotic' similarity metrics - live on the Web
by Dragos Horvath (Université de Strasbourg, Centre National pour la Recherche Scientifique (CNRS))
presentation · 6 years ago
Recent Successful Discovery Strategies: a Cheminformatist's Perspective
by Tímea Polgár, Miklós Szabó (ChemAxon)
presentation · 6 years ago
3D visualization for medicinal chemists
by Tímea Polgár, Miklós Szabó (ChemAxon)
poster · 6 years ago
Clustering Using Flexible 3D Alignment Based Similarity
by Adrián Kalászi, Gábor Imre, Miklós Szabó (ChemAxon)
presentation · 6 years ago
Screen3D: A Ligand-based 3D Similarity Search without Conformational Sampling
by David Deng (ChemAxon)
presentation · 6 years ago
ChemAxon in GOSTAR
by Patrick Morrill (GVK Biosciences)
Partner
publication · 7 years ago
HIV-PDI: A Protein Drug Interaction Resource for Structural Analyses of HIV Drug Resistance: 2. Examples of Use and Proof-of-Concept
by Leo Ghemtio, Bernard Maigret, Michel Souchet, David W. Ritchie, Appolinaire Djikeng, Lionel Keminse, Patricia Kelbert, Odile Ouwe-Missi-Oukem-Boyer (Nancy Université, Harmonic Pharma, Biosciences Eastern and Central Africa (BecA) Hub at the International Livestock, Centre International de Référence Chantal Biya)
publication · 7 years ago
CCLab—a multi-objective genetic algorithm based combinatorial library design software and an application for histone deacetylase inhibitor design
by Guanghua Fang, Mengzhu Xue, Mingbo Su, Dingyu Hu, Yanlian Li, Bing Xiong, Lanping Ma, Tao Meng, Yuelei Chen, Jingya Li, Jingkang Shen, Jia Li (Chinese Academy of Sciences, National Drug Screening Center)
publication · 7 years ago
Support Vector Machine Based Prediction of P. falciparum Proteasome Inhibitors and Development of Focused Library by Molecular Docking
by Sangeetha Subramaniam, Monica Mehrotra, Dinesh Gupta (International Centre for Genetic Engineering and Biotechnology (ICGEB), Jamia Millia Islamia)
publication · 7 years ago
Support Vector Machine Based Prediction of P. falciparum Proteasome Inhibitors and Development of Focused Library by Molecular Docking
by Sangeetha Subramaniam, Monica Mehrotra, Dinesh Gupta (International Centre for Genetic Engineering and Biotechnology (ICGEB), Jamia Millia Islamia)
publication · 7 years ago
A Concise Silylamine Approach to 2-Amino-3-hydroxy-indoles with Potent in vivo Antimalaria Activity
by Ralph Mazitschek, Sameer Urgaonkar, Joseph F. Cortese, Mandy Cromwell, Robert H. Barker, Dyann F. Wirth, Adelfa E. Serrano, Jon Clardy (Broad Institute, Harvard Medical School, University of Puerto Rico, Harvard School of Public Health, Massachusetts General Hospital, Genzyme Corporation)
publication · 7 years ago
3D Pharmacophore, hierarchical methods, and 5-HT4 receptor binding data
by Thibault Varin, Nicolas Saettel, Jonathan Villain, Aurélien Lesnard, François Dauphin, Ronan Bureau, Sylvain Rault (Université de Caen)
publication · 7 years ago
Cheminformatics Analysis of Assertions Mined from Literature That Describe Drug-Induced Liver Injury in Different Species
by Denis Fourches, Alexander Tropsha, Julie C. Barnes, Nicola C. Day, Paul Bradley, Jane Z. Reed (University of North Carolina at Chapel Hill)
publication · 7 years ago
FiehnLib - mass spectral and retention index libraries for metabolomics based on quadrupole and time-of-flight gas chromatography/mass spectrometry
by Tobias Kind, Oliver Fiehn, Gert Wohlgemuth, Do Yup Lee, Yun Lu, Mine Palazoglu, Sevini Shahbaz (University of California Davis)
presentation · 7 years ago
Assisted Data Exploration in Chemical Biology
by Dennis Moccia (Cognitive Dataworks)
presentation · 7 years ago
Cloudy with a touch of Cheminformatics
by Rajarshi Guha (NIH Chemical Genomics Center)
presentation · 7 years ago
Rapid virtual screening of potential PDE 4/5 inhibitors combining 2D/3D similarity search (IJC/Screen), Biological evaluation
by György Dormán (TargetEx)
presentation · 7 years ago
Contribution of 2D,3D structural features of drug molecules in the prediction of Drug Profile Matching
by Ágnes Peragovics (Eötvös Loránd University)
presentation · 7 years ago
The ScreenDB Virtual Screening Platform - Latest News
by Dragos Horvath (Université de Strasbourg, Centre National pour la Recherche Scientifique (CNRS))
presentation · 8 years ago
Screen3D: a new high-throughput flexible alignment method
by Oleg Ursu (University of New Mexico)
publication · 8 years ago
Mapping Human Metabolic Pathways in the Small Molecule Chemical Space
by Irene Nobeli, Janet M. Thornton, Antonio Macchiarulo (Università degli Studi di Perugia)
publication · 8 years ago
Finding Key Members in Compound Libraries by Analyzing Networks of Molecules Assembled by Structural Similarity
by Zsolt Lepp, Chunfei Huang, Takashi Okada (Riken ASI)
publication · 8 years ago
Assessing potency of c-Jun N-terminal kinase 3 (JNK3) inhibitors using 2D molecular descriptors and binary QSAR methodology
by Olivier Barberan, Ismail Ijjaali, François Petitet, André Michel, Elodie Dubus (Aureus Pharma)
publication · 8 years ago
Assessing the chemical and biological diversity of an ion channels knowledge database
by Ismail Ijjaali, François Petitet, Elodie Dubus, Emmanuel Bourinet (Aureus Pharma)
publication · 8 years ago
Comparison of Ligand- and Structure-Based Virtual Screening on the DUD Data Set
by Modest von Korff, Joel Freyss, Thomas Sander (Actelion)
publication · 8 years ago
HierS: Hierarchical Scaffold Clustering Using Topological Chemical Graphs
by Jeff Janes, Steven J. Wilkens, Andrew I. Su (Genomics Institute of the Novartis Research Foundation)
publication · 8 years ago
Web-Based Tools for Mining the NCI Databases for Anticancer Drug Discovery
by Xueliang Fang, Lei Shao, Hui Zhang, Shaomeng Wang (University of Michigan)
publication · 8 years ago
Clustering Files of Chemical Structures Using the Székely-Rizzo Generalisation of Ward's Method
by Thibault Varin, Ronan Bureau, Peter Willett, Christoph Mueller (University of Sheffield)
publication · 8 years ago
Toward the Discovery of Functional Transthyretin Amyloid Inhibitors: Application of Virtual Screening Methods
by Carlos J.V. Simoes, Trishna Mukherjee, Rui M.M. Brito, Richard M. Jackson (University of Leeds)
publication · 8 years ago
Fuzzy tricentric pharmacophore fingerprints. 1. Topological fuzzy pharmacophore triplets and adapted molecular similarity scoring schemes
by Dragos Horvath, Fanny Bonachera, Benjamin Parent, Frédérique Barbosa, Nicolas Froloff (Cerep, Université de Lille)
poster · 8 years ago
Ligand based virtual screening using Screen3D
by Miklós Vargyas, Adrián Kalászi, Tímea Polgár (ChemAxon)
poster · 8 years ago
Benchmarking and Validation of JChem ECFP and FCFP Fingerprints
by Roger Sayle (NextMove Software)
presentation · 8 years ago
SAR Analyzer - intuitive access to SAR information
by Lisa Peltason (F. Hoffmann-La Roche AG)
presentation · 8 years ago
Virtual Libraries and Virtual Screening in Drug Discovery Processes using KNIME
by Tímea Polgár, Attila Tajti, Iván Solt (ChemAxon)
presentation · 8 years ago
Flexible alignment in 3D & applications presented at ACS Fall meeting, Boston, 2010
by Miklós Vargyas, Adrián Kalászi, Gábor Imre, Ferenc Csizmadia, Ödön Farkas (ChemAxon)
presentation · 9 years ago
Target-Focused libraries: Rapid selection of potential PDE inhibitors from multi-million compounds' repositories
by György Dormán (TargetEx)
presentation · 9 years ago
Drug Discovery Drama
by Miklós Vargyas, Adrián Kalászi, Gábor Imre, Tímea Polgár (ChemAxon)
presentation · 9 years ago
'Natural' Clustering: An approximate MCES algorithm used on WOMBAT
by Oleg Ursu (University of New Mexico)
presentation · 9 years ago
Chemaxon in 3D
by Miklós Vargyas (ChemAxon)
poster · 9 years ago
Flexible 3D alignment and its application in virtual screening
by Adrián Kalászi, et al (ChemAxon)
presentation · 10 years ago
ChemAxon in 3D
by Miklós Vargyas, Adrián Kalászi, Gábor Imre (ChemAxon)
presentation · 11 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
KNOWTOX, a Franco-Hungarian collaborative project relative to toxicity
by Elodie Dubus (Aureus Pharma)
poster · 13 years ago
Using ChemAxon tools in Accamba, a project for modelling screening results based on machine learning methods
by Dragos Horvath, Samia Aci, Céline Charavay, Samuel Wieczorek, Eric Maréchal, Gilles Bisson, Sylvaine Roy, Laurence Lafanechère (Commissariat à l’énergie atomique (CEA))
presentation · 14 years ago
Compound library annotation
by Miklós Vargyas (ChemAxon)
presentation · 14 years ago
Improved Virtual Screening Strategies and Enrichment of Focused Libraries in Active Compounds Using Target-Oriented Databases
by Ismail Ijjaali, François Petitet, Mary Donlan, André Michel (Aureus Pharma)