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Total posts by JKlustor: 63

news · 1 month ago
Wendy Warr's Report: Cheminfo Stories 2020
by Wendy Warr
publication · 11 months ago
High-performance virtual screening by targeting a high-resolution RNA dynamic ensemble
by Laura R. Ganser, Janghyun Lee, Atul Rangadurai, Dawn K. Merriman, Megan L. Kelly, Aman D. Kansal, Bharathwaj Sathyamoorthy, Hashim M. Al-Hashimi (University of Michigan, Duke University)
publication · 2 years ago
Development of conformation independent computational models for the early recognition of breast cancer resistance protein substrates
by Melisa Edith Gantner, Mauricio Emiliano Di Ianni, Alan Talevi, Luis E. Bruno-Blanch, María Esperanza Ruiz (National University of La Plata, Argentinean National Council for Scientific and Technical Research)
presentation · 2 years ago
Software tools in the academic HTS workflow
by David Sedlák (Institute of Molecular Genomics)
poster · 4 years ago
Making the Most of Approximate Maximum Common Substructure Search
by Péter Kovács, Péter Englert (ChemAxon, Eötvös Loránd University)
publication · 4 years ago
Efficient Heuristics for Maximum Common Substructure Search
by Péter Kovács, Péter Englert (ChemAxon, Eötvös Loránd University)
publication · 5 years ago
The CARLSBAD Database: A Confederated Database of Chemical Bioactivities
by Oleg Ursu, Cristian Bologa, Tudor I. Oprea, Jeremy J. Yang, Stephen L. Mathias, Jarrett Hines-Kay, Gergely Zahoránszky-Kőhalmi (University of New Mexico)
publication · 6 years ago
Comparative analysis of local and consensus quantitative structure-activity relationship approaches for the prediction of biocon
by Geven Piir, Sulev Sild, Uko Maran (University of Tartu)
QSAR BCF local models global models consensus models bioconcentration factor clustering
publication · 6 years ago
Development of Conformation Independent Computational Models for the Early Recognition of Breast Cancer Resistance Protein substrates
by Melisa Edith Gantner, Mauricio Emiliano Di Ianni, Alan Talevi, Luis E. Bruno-Blanch, María Esperanza Ruiz (National University of La Plata (UNLP))
presentation · 7 years ago
Chemical Mixture Fingerprints and Applications
by Oleg Ursu (University of New Mexico)
poster · 7 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)
publication · 7 years ago
High-throughput shape similarity screening: Screen3D
by ChemAxon team (ChemAxon)
poster · 7 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)
publication · 7 years ago
BioAssay Ontology Annotations Facilitate Cross-Analysis of Diverse High-Throughput Screening Data Sets
by Stephan C. Schürer, Robin Smith, Uma Vempati, Mark Southern, Vance Lemmon (The Scripps Research Institute, University of Miami)
presentation · 7 years ago
The Next Generation of Maximum Common Substructure Search at ChemAxon
by Péter Kovács, Péter Englert (ChemAxon)
presentation · 7 years ago
Recent Successful Discovery Strategies: a Cheminformatist's Perspective
by Tímea Polgár, Miklós Szabó (ChemAxon)
poster · 7 years ago
Clustering Using Flexible 3D Alignment Based Similarity
by Adrián Kalászi, Gábor Imre, Miklós Szabó (ChemAxon)
publication · 8 years ago
Comparison of Three Preprocessing Filters Efficiency in Virtual Screening: Identification of New Putative LXR Regulators As a Test Case
by Vincent Leroux, Leo Ghemtio, Marie Devignes-Dominique, Bernard Maigret, Michel Souchet, Malika Smaïl-Tabbone (Nancy Université)
publication · 8 years ago
Structural Enrichment of HTS Compounds from Available Commercial Libraries
by Alexander Chuprina, Tetyana Petrova, Raman Parkesh, Alexei Pushechnikov (The Scripps Research Institute, National Taras Shevchenko University Kyiv)
publication · 8 years ago
Screening Informatics and Cheminformatics
by Melinda I. Sosa, Clinton Maddox, Cheryl L. Meyerkord, Iestyn Lewis, Pahk Thepchatri (University of Alabama at Birmingham)
publication · 8 years ago
Identification and characterization of small compound inhibitors of human FATP2
by Angel Sandoval, Aalap Chokshi, Elliot D. Jesch, Paul N. Black, Concetta C. DiRusso (University of Nebraska-Lincoln, Albany Medical College)
publication · 8 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 · 8 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)
poster · 8 years ago
A machine learning pipeline for substructure detection in unknown mass spectra
by Tobias Kind, Oliver Fiehn (University of California Davis)
publication · 8 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)
presentation · 8 years ago
Assisted Data Exploration in Chemical Biology
by Dennis Moccia (Cognitive Dataworks)
presentation · 8 years ago
Cloudy with a touch of Cheminformatics
by Rajarshi Guha (NIH Chemical Genomics Center)
presentation · 8 years ago
Hierarchical clustering of chemical structures by maximum common substructures
by Miklós Vargyas, Ferenc Csizmadia (ChemAxon)
publication · 8 years ago
Discovery of Chemical Compound Groups with Common Structures by a Network Analysis Approach (Affinity Prediction Method)
by Shigeru Saito, Takatsugu Hirokawa, Katsuhisa Horimoto (Shanghai University, National Institute of Advanced Industrial Science and Technology)
publication · 8 years ago
MultiMCS: A Fast Algorithm for the Maximum Common Substructure Problem on Multiple Molecules
by Ansgar Schuffenhauer, Ramesh Hariharan, Anand Janakiraman, Ramaswamy Nilakantan, Bhupender Singh, Sajith Varghese, Gregory Landrum (Strand Life Sciences)
publication · 8 years ago
Using Consensus-Shape Clustering To Identify Promiscuous Ligands and Protein Targets and To Choose the Right Query for Shape-Based Virtual Screening
by Violeta I. Pérez-Nueno, David W. Ritchie (LORIA, INRIA Nancy)
publication · 9 years ago
Clustering of Molecules: Influence of the Similarity Measures
by Samia Aci, Samuel Wieczorek, Gilles Bisson, Sylvaine Roy (Commissariat à l’énergie atomique (CEA))
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
Development of a Novel Virtual Screening Cascade Protocol to Identify Potential Trypanothione Reductase Inhibitors
by Rolando Perez-Pineiro, Asdrubal Burgos, Deuan C. Jones, Lena C. Andrew, Hortensia Rodriguez, Margarita Suarez, Alan H. Fairlamb, David S. Wishart (University of Alberta)
publication · 9 years ago
Clustering and Classifying Diverse HIV Entry Inhibitors Using a Novel Consensus Shape-Based Virtual Screening Approach: Further Evidence for Multiple Binding Sites within the CCR5 Extracellular Pocket
by Violeta I. Pérez-Nueno, David W. Ritchie, Jose I. Borrell, Jordi Teixidó (University of Aberdeen)
publication · 9 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 · 9 years ago
Virtual screening against Mycobacterium tuberculosis dihydrofolate reductase: Suggested workflow for compound prioritization using structure interaction fingerprints
by Ashutosh Kumar, Mohammad Imran Siddiqi (Central Drug Research Institute)
publication · 9 years ago
Comparison of Three Preprocessing Filters Efficiency in Virtual Screening: Identification of New Putative LXR? Regulators As a Test Case
by Vincent Leroux, Leo Ghemtio, Marie Devignes-Dominique, Bernard Maigret, Michel Souchet, Malika Smaïl-Tabbone (Nancy Université)
publication · 9 years ago
Molecular Docking for Substrate Identification: The Short-Chain Dehydrogenases/Reductases
by Angelo D. Favia, Irene Nobeli, Fabian Glaser, Janet M. Thornton (European Bioinformatics Institute)
publication · 9 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 · 9 years ago
Drug- and Lead-likeness, Target Class, and Molecular Diversity Analysis of 7.9 Million Commercially Available Organic Compounds Provided by 29 Suppliers
by Alexander Chuprina, Oleg Lukin, Robert Demoiseaux, Alexander Buzko, Alexander Shivanyuk (ChemBioCenter, National Taras Shevchenko University Kyiv)
publication · 9 years ago
Toward an Improved Clustering of Large Data Sets Using Maximum Common Substructures and Topological Fingerprints
by Bö Alexander (Boehringer Ingelheim)
presentation · 9 years ago
Virtual Libraries and Virtual Screening in Drug Discovery Processes using KNIME
by Tímea Polgár, Attila Tajti, Iván Solt (ChemAxon)
tutorial · 9 years ago
Clustering with JKlustor
(ChemAxon)
presentation · 10 years ago
Drug Discovery in the sandbox
by Miklós Vargyas, Tímea Polgár (ChemAxon)
featured
tutorial · 10 years ago
Library MCS demo animation
(ChemAxon)
presentation · 11 years ago
'Natural' Clustering: An approximate MCES algorithm used on WOMBAT
by Oleg Ursu (University of New Mexico)
presentation · 11 years ago
The New JKlustor Suite
by Miklós Vargyas (ChemAxon)
news · 11 years ago
Macs in Chemistry: 2009
by Chris Swain (Macs in Chemistry)
poster · 11 years ago
Maximum Common Substructure Based Hierarchical Clustering
by Miklós Vargyas, et al (ChemAxon)
presentation · 12 years ago
Clustering for the Masses: Pairing JKlustor with Seurat
by James Baxendale, Derek A. Debe, Ravindra Mamidipaka (Abbott Laboratories)
poster · 12 years ago
Maximum Common Substructure Based Hierarchical Clustering
by Szabolcs Csepregi, Miklós Vargyas, Ákos Papp, Ferenc Csizmadia, Judit Papp, Péter Vadász (ChemAxon)
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
Clustering made human
by Miklós Vargyas (ChemAxon)
poster · 12 years ago
Clustering studies on 5-HT4 ligands
by Thibault Varin, Nicolas Saettel, Jonathan Villain, Aurélien Lesnard, François Dauphin, Ronan Bureau, Sylvain Rault (Centre d'Etudes et de Recherche sur le Médicament de Normandie (CERMN))
poster · 14 years ago
Maximum Common Substructure Based Hierarchical Clustering
by Szabolcs Csepregi, Miklós Vargyas, Ferenc Csizmadia, Alex Allardyce, Judit Papp, Péter Vadász (ChemAxon)
poster · 14 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))
poster · 14 years ago
A Novel SAR-Driven Approach for Identifying True High-Throughput Screening Hits
by Hayk Asatryan, S. Frank Yan, Kaisheng Chen, Yingyao Zhou, Jing Li (Genomics Institute of the Novartis Research Foundation)
presentation · 14 years ago
What's new in JKlustor, LibMCS
by Miklós Vargyas (ChemAxon)
presentation · 14 years ago
ChemAxon's Chemical Fingerprints-Based Clustering to Assess AurSCOPE Databases Chemical Diversity
by Ismail Ijjaali (Aureus Pharma)