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Total posts by JKlustor: 63
news
·
1 year ago
Wendy Warr's Report: Cheminfo Stories 2020
by
Wendy Warr
publication
·
2 years 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
·
3 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
·
4 years ago
Software tools in the academic HTS workflow
by
David Sedlák
(
Institute of Molecular Genomics
)
poster
·
5 years ago
Making the Most of Approximate Maximum Common Substructure Search
by
Péter Kovács
,
Péter Englert
(
ChemAxon
,
Eötvös Loránd University
)
publication
·
5 years ago
Efficient Heuristics for Maximum Common Substructure Search
by
Péter Kovács
,
Péter Englert
(
ChemAxon
,
Eötvös Loránd University
)
publication
·
6 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
·
8 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
·
8 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
·
8 years ago
Chemical Mixture Fingerprints and Applications
by
Oleg Ursu
(
University of New Mexico
)
poster
·
8 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
·
9 years ago
High-throughput shape similarity screening: Screen3D
by
ChemAxon team
(
ChemAxon
)
poster
·
9 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
·
9 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
·
9 years ago
The Next Generation of Maximum Common Substructure Search at ChemAxon
by
Péter Kovács
,
Péter Englert
(
ChemAxon
)
presentation
·
9 years ago
Recent Successful Discovery Strategies: a Cheminformatist's Perspective
by
Tímea Polgár
,
Miklós Szabó
(
ChemAxon
)
poster
·
9 years ago
Clustering Using Flexible 3D Alignment Based Similarity
by
Adrián Kalászi
,
Gábor Imre
,
Miklós Szabó
(
ChemAxon
)
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
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
·
9 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
·
9 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
·
9 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
·
9 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
·
9 years ago
A machine learning pipeline for substructure detection in unknown mass spectra
by
Tobias Kind
,
Oliver Fiehn
(
University of California Davis
)
publication
·
9 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
·
9 years ago
Assisted Data Exploration in Chemical Biology
by
Dennis Moccia
(
Cognitive Dataworks
)
presentation
·
9 years ago
Cloudy with a touch of Cheminformatics
by
Rajarshi Guha
(
NIH Chemical Genomics Center
)
presentation
·
10 years ago
Hierarchical clustering of chemical structures by maximum common substructures
by
Miklós Vargyas
,
Ferenc Csizmadia
(
ChemAxon
)
publication
·
10 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
·
10 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
·
10 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
·
10 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
·
10 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
·
10 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
·
10 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
·
10 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
·
10 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
·
10 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
·
10 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
·
10 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
·
10 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
·
10 years ago
Toward an Improved Clustering of Large Data Sets Using Maximum Common Substructures and Topological Fingerprints
by
Bö Alexander
(
Boehringer Ingelheim
)
presentation
·
11 years ago
Virtual Libraries and Virtual Screening in Drug Discovery Processes using KNIME
by
Tímea Polgár
,
Attila Tajti
,
Iván Solt
(
ChemAxon
)
tutorial
·
11 years ago
Clustering with JKlustor
(
ChemAxon
)
presentation
·
11 years ago
Drug Discovery in the sandbox
by
Miklós Vargyas
,
Tímea Polgár
(
ChemAxon
)
featured
tutorial
·
12 years ago
Library MCS demo animation
(
ChemAxon
)
presentation
·
12 years ago
'Natural' Clustering: An approximate MCES algorithm used on WOMBAT
by
Oleg Ursu
(
University of New Mexico
)
presentation
·
12 years ago
The New JKlustor Suite
by
Miklós Vargyas
(
ChemAxon
)
news
·
13 years ago
Macs in Chemistry: 2009
by
Chris Swain
(
Macs in Chemistry
)
poster
·
13 years ago
Maximum Common Substructure Based Hierarchical Clustering
by
Miklós Vargyas
,
et al
(
ChemAxon
)
presentation
·
13 years ago
Clustering for the Masses: Pairing JKlustor with Seurat
by
James Baxendale
,
Derek A. Debe
,
Ravindra Mamidipaka
(
Abbott Laboratories
)
poster
·
13 years ago
Maximum Common Substructure Based Hierarchical Clustering
by
Szabolcs Csepregi
,
Miklós Vargyas
,
Ákos Papp
,
Ferenc Csizmadia
,
Judit Papp
,
Péter Vadász
(
ChemAxon
)
presentation
·
14 years ago
HSP90 Ligands Chemical Diversity of Known Molecules and Discovery of New Potential Hits by Virtual Screening
by
Davide Audisio
(
Aureus Pharma
)
presentation
·
14 years ago
Clustering made human
by
Miklós Vargyas
(
ChemAxon
)
poster
·
14 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
·
15 years ago
Maximum Common Substructure Based Hierarchical Clustering
by
Szabolcs Csepregi
,
Miklós Vargyas
,
Ferenc Csizmadia
,
Alex Allardyce
,
Judit Papp
,
Péter Vadász
(
ChemAxon
)
poster
·
15 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
·
15 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
·
15 years ago
What's new in JKlustor, LibMCS
by
Miklós Vargyas
(
ChemAxon
)
presentation
·
15 years ago
ChemAxon's Chemical Fingerprints-Based Clustering to Assess AurSCOPE Databases Chemical Diversity
by
Ismail Ijjaali
(
Aureus Pharma
)
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