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Total posts by Screen: 66
publication
·
5 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
·
5 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
·
6 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
)
webinar
·
6 years ago
3D Ligand-based virtual screening techniques of ChemAxon
by
Dániel Szisz
(
ChemAxon
)
webinar
·
7 years ago
3D Ligand-based virtual screening techniques of ChemAxon
by
Dániel Szisz
publication
·
7 years ago
Screen3D: A Novel Fully Flexible High-Throughput Shape-Similarity Search Method
by
Adrián Kalászi
,
Gábor Imre
,
Tímea Polgár
,
Dániel Szisz
(
ChemAxon
)
news
·
7 years ago
New Approaches to Virtual Screening
by
Iván Solt
,
Krisztián Niesz
,
Anna Tomin
(
ChemAxon
)
virtual screening
presentation
·
7 years ago
Machine Learning Applications with JChem
by
Steven J. Wilkens
(
Takeda
)
presentation
·
7 years ago
Chemical Mixture Fingerprints and Applications
by
Oleg Ursu
(
University of New Mexico
)
presentation
·
7 years ago
New 6.0 release bits
by
Aurora Costache
(
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
)
tutorial
·
7 years ago
Screen GUI sneak peek
by
Adrián Kalászi
,
Gábor Imre
,
Tímea Polgár
,
Miklós Szabó
(
ChemAxon
)
publication
·
8 years ago
High-throughput shape similarity screening: Screen3D
by
ChemAxon team
(
ChemAxon
)
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
)
presentation
·
8 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
·
8 years ago
Recent Successful Discovery Strategies: a Cheminformatist's Perspective
by
Tímea Polgár
,
Miklós Szabó
(
ChemAxon
)
presentation
·
8 years ago
3D visualization for medicinal chemists
by
Tímea Polgár
,
Miklós Szabó
(
ChemAxon
)
poster
·
8 years ago
Clustering Using Flexible 3D Alignment Based Similarity
by
Adrián Kalászi
,
Gábor Imre
,
Miklós Szabó
(
ChemAxon
)
presentation
·
8 years ago
Screen3D: A Ligand-based 3D Similarity Search without Conformational Sampling
by
David Deng
(
ChemAxon
)
presentation
·
8 years ago
ChemAxon in GOSTAR
by
Patrick Morrill
(
GVK Biosciences
)
Partner
publication
·
8 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
·
8 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
·
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
)
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
)
publication
·
8 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
·
8 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
·
8 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
·
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
·
9 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
·
9 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
·
9 years ago
The ScreenDB Virtual Screening Platform - Latest News
by
Dragos Horvath
(
Université de Strasbourg
,
Centre National pour la Recherche Scientifique (CNRS)
)
presentation
·
9 years ago
Screen3D: a new high-throughput flexible alignment method
by
Oleg Ursu
(
University of New Mexico
)
publication
·
9 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
·
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
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
·
9 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
·
9 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
·
9 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
·
9 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
·
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
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
·
9 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
·
9 years ago
Ligand based virtual screening using Screen3D
by
Miklós Vargyas
,
Adrián Kalászi
,
Tímea Polgár
(
ChemAxon
)
poster
·
9 years ago
Benchmarking and Validation of JChem ECFP and FCFP Fingerprints
by
Roger Sayle
(
NextMove Software
)
presentation
·
9 years ago
SAR Analyzer - intuitive access to SAR information
by
Lisa Peltason
(
F. Hoffmann-La Roche AG
)
presentation
·
10 years ago
Virtual Libraries and Virtual Screening in Drug Discovery Processes using KNIME
by
Tímea Polgár
,
Attila Tajti
,
Iván Solt
(
ChemAxon
)
presentation
·
10 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
·
11 years ago
Target-Focused libraries: Rapid selection of potential PDE inhibitors from multi-million compounds' repositories
by
György Dormán
(
TargetEx
)
presentation
·
11 years ago
Drug Discovery Drama
by
Miklós Vargyas
,
Adrián Kalászi
,
Gábor Imre
,
Tímea Polgár
(
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
Chemaxon in 3D
by
Miklós Vargyas
(
ChemAxon
)
poster
·
11 years ago
Flexible 3D alignment and its application in virtual screening
by
Adrián Kalászi
,
et al
(
ChemAxon
)
presentation
·
11 years ago
ChemAxon in 3D
by
Miklós Vargyas
,
Adrián Kalászi
,
Gábor Imre
(
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
·
13 years ago
KNOWTOX, a Franco-Hungarian collaborative project relative to toxicity
by
Elodie Dubus
(
Aureus Pharma
)
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)
)
presentation
·
15 years ago
Compound library annotation
by
Miklós Vargyas
(
ChemAxon
)
presentation
·
15 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
)
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