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Total posts by Standardizer: 119
presentation
·
4 months ago
Chemical Descriptors & Standardizers for Machine Learning Models - Cheminfo Stories APAC 2020
by
Bilal Nizami
webinar
·
10 months ago
Webinar: Chemical Descriptors and Standardizers for Machine Learning Models
by
Bilal Nizami
(
ChemAxon
)
publication
·
1 year ago
Development of QSAR machine learning-based models to forecast the effect of substances on malignant melanoma cells
by
Robert Ancuceanu
,
Mihaela Dinu
,
Iana Neaga
,
Fekete Gyula Laszlo
,
Daniel Boda
(
Carol Davila University of Medicine and Pharmacy
,
University of Medicine and Pharmacy of Targu Mureş
)
publication
·
1 year ago
Ligand-Based Virtual Screening Using Tailored Ensembles: A Prioritization Tool for Dual A2A Adenosine Receptor Antagonists / Monoamine Oxidase B Inhibitors
by
Yunierkis Pérez-Castillo
,
Maykel Cruz-Monteagudo
,
Aliuska Morales Helguera
,
M. Natalia D.S. Cordeiroc
,
Eduardo Tejerad
,
Cesar Paz-y-Minod
,
Aminael Sanchez-Rodriguez
,
Marta Teijeira Bautista
,
Evys Ancede-Gallardo
,
Fernando Cagide
,
Fernanda Borges
(
Central University of Las Villas
,
University of Porto
)
publication
·
1 year ago
Identifying new topoisomerase II poison scafolds by combining publicly available toxicity data and 2D/3D-based virtual screening
by
Adrián Kalászi
,
Petra Heffeter
,
Dániel Szisz
,
Anna Lovrics
,
Csaba Magyar
,
Gergely Szakács
,
Veronika F. S. Pape
(
ChemAxon
,
University of Vienna
)
poster
·
1 year ago
Shrinking the haystack: an overarching search in chemical databases
by
András Volford
,
Iván Solt
,
András Strácz
,
Norbert Sas
,
Levente Hosszú
(
ChemAxon
)
publication
·
1 year ago
Combined Ligand- and Receptor-Based Virtual Screening Methodology to Identify Structurally Diverse Protein Tyrosine Phosphatase 1B Inhibitors
by
Aleix Gimeno
,
Andrea Ardid‐Ruiz
,
Maria Jose Ojeda‐Montes
,
Sarah Tomás‐Hernandez
,
Adria Cereto‐Massague
,
Raul Beltran‐Debon
,
Miquel Mulero
,
Cristina Valls
,
Gerard Aragones
,
Manuel Suarez
,
Gerard Pujadas
,
Santiago Garcia‐Vallve
(
Rovira i Virgili University
)
presentation
·
1 year ago
ChemAxon and Chemantics Use Case
by
Matthias Nolte
(
ChemAxon
,
Chemantics
)
presentation
·
1 year ago
Egis 5 years with ChemAxon
by
András Dancsó
(
ChemAxon
,
Egis Pharmaceuticals
)
presentation
·
1 year ago
ChemAxon Portfolio
by
Dávid Malatinszky
(
ChemAxon
)
publication
·
1 year ago
Bimolecular Nucleophilic Substitution Reactions: Predictive Models for Rate Constants and Molecular Reaction Pairs Analysis
by
Alexandre Varnek
,
Timur Gimadiev
,
Timur Madzhidov
,
Igor Tetko
,
Ramil Nugmanov
,
Iury Casciuc
,
Olga Klimchuk
,
Andrey Bodrov
,
Pavel Polishchuk
,
Igor Antipin
(
Helmholtz Zentrum München
,
Kazan Federal University
,
University of Strasbourg
,
German Research Center for Environmental Health (GmbH)
,
Palacky University
)
publication
·
1 year ago
3D matters! 3D-RISM and 3D convolutional neural network for accurate bioaccumulation prediction
by
Maksim Misin
,
Maxim V. Fedorov
,
David S. Palmer
,
Sergey Sosnin
(
University of Tartu
,
University of Strathclyde
,
Skolkovo Institute of Science and Technology
)
publication
·
1 year ago
A Computer-Driven Approach to Discover Natural Product Leads for Methicillin-Resistant Staphylococcus aureus Infection Therapy
by
Florbela Pereira
,
Susana P. Gaudêncio
,
Tiago Dias
(
NOVA University of Lisbon
)
publication
·
1 year ago
Machine learning for the prediction of molecular dipole moments obtained by density functional theory
by
Florbela Pereira
,
Joao Aires‐de‐Sousa
(
NOVA University of Lisbon
)
publication
·
1 year ago
In Silico HCT116 Human Colon Cancer Cell-Based Models En Route to the Discovery of Lead-Like Anticancer Drugs
by
Florbela Pereira
,
Sara Cruz
,
Sofia E. Gomes
,
Pedro M. Borralho
,
Cecilia M. P. Rodrigues
,
Susana P. Gaudêncio
(
University of Lisbon
,
NOVA University of Lisbon
)
publication
·
2 years ago
Privileged substructures for anti-sickling activity via cheminformatic analysis
by
Chanin Nantasenamat
,
Watshara Shoombuatong
,
Veda Prachayasittikul
,
Nuttapat Anuwongcharoen
,
Chuleeporn Phanus-umporn
(
Mahidol University
)
publication
·
2 years ago
Cascade Ligand- and Structure-Based Virtual Screening to Identify New Trypanocidal Compounds Inhibiting Putrescine Uptake
by
Alan Talevi
,
Lucas N. Alberca
,
María L. Sbaraglini
,
Juan Francisco Morales
,
Roque Dietrich
,
María D. Ruiz
,
Agustina M. Pino Martínez
,
Cristian G. Miranda
,
Laura Fraccaroli
,
Catalina D. Alba Soto
,
Carolina Carrillo
,
Pablo H. Palestro
(
National University of La Plata
,
University of Buenos Aires
,
Argentinean National Council of Scientific and Technical Research
)
publication
·
2 years ago
Orthologue chemical space and its influence on target prediction
by
Andreas Bender
,
Fredrik Svensson
,
Lewis H. Mervin
,
Avid M. Afzal
,
Ola Engkvist
,
Krishna C. Bulusu
,
Leen Kalash
,
Mike A. Firth
,
Ian Barrett
(
AstraZeneca
,
University of Cambridge
,
AstraZeneca R&D Gothenburg
)
poster
·
2 years ago
Chemical Intelligence That Makes Hidden Knowledge Effortlessly Reachable
by
Gábor Imre
,
Ákos Tarcsay
,
Anna Tomin
,
Dóra Barna
,
József Dávid
,
Dávid Malatinszky
(
ChemAxon
)
publication
·
2 years ago
In silico and In vivo Toxicological Evaluation of Cissampelos Sympodialis Secondary Metabolites in Rattus Norvegicus
by
Francisco Jaime Bezerra Mendonça Júnior
,
José Maria Barbosa Filho
,
Luciana Scotti
,
Marcus Tullius Scotti
,
Mateus F. Alves
,
Sócrates G. dos Santos
,
Margareth de F. F. M. Diniz
,
Josean Fechine Tavares
,
Mayara B. Felix
,
Hamilton M. Ishiki
,
Cinthia Rodrigues Melo
,
Frederico F. Ribeiro
,
Kardilândia M. de Oliveira
,
Andrea F. R. de Paula
,
Alexandre R. da Paz
(
Federal University of Paraiba
,
State University of Paraiba
,
Universit of Western São Paulo
,
Federal University of Pernambuco
)
publication
·
2 years ago
Structure- and Ligand-Based Approaches to Evaluate Aporphynic Alkaloids from Annonaceae as Multi-Target Agent Against Leishmania donovani
by
Vitor Prates Lorenzo
,
José Maria Barbosa Filho
,
Luciana Scotti
,
Marcus Tullius Scotti
,
Ana Silvia Suassuna Carneiro Lúcio
,
Josean Fechine Tavares
,
Tatjana Keesen de Souza Lima
,
Juliana da Câmara Rocha
(
Federal University of Paraiba
,
Federal Institute of Sertao Pernambucano
)
publication
·
2 years ago
Secondary Metabolites from Cissampelos, A Possible Source for New Leads with Anti-Inflammatory Activity
by
Francisco Jaime Bezerra Mendonça Júnior
,
José Maria Barbosa Filho
,
Luciana Scotti
,
Marcus Tullius Scotti
,
Mateus F. Alves
,
Sílvia A. L. de Melo
,
Sócrates G. dos Santos
,
Margareth de F. F. M. Diniz
(
Federal University of Paraiba
,
State University of Paraiba
)
poster
·
2 years ago
Compound Design Process - To A Better Start
by
Gábor Imre
,
Ákos Tarcsay
,
Iván Solt
,
András Strácz
,
Anna Tomin
,
Aurora Costache
(
ChemAxon
)
publication
·
2 years ago
Target prediction utilising negative bioactivity data covering large chemical space
by
Andreas Bender
,
Richard Lewis
,
Lewis H. Mervin
,
Avid M. Afzal
,
Georgios Drakakis
,
Ola Engkvist
(
University of Cambridge
)
publication
·
2 years ago
Quantitative estimation of pesticide-likeness for agrochemical discovery
by
Sorel Muresan
,
Simona Funar-Timofei
,
Ana Borota
,
Sorin Avram
,
Sridhar Rao Chennamaneni
,
Anil Kumar Manchala
(
Banat’s University of Agricultural Sciences and Veterinary Medicine
)
publication
·
2 years ago
Universal Approach for Structural Interpretation of QSAR/QSPR Models
by
Eugene N. Muratov
,
Pavel G. Polishchuk
,
Victor E. Kuz'min
,
Anatoly G. Artemenko
publication
·
2 years ago
Ring-System-Based Exhaustive Structure Generation for Inverse-QSPR/QSAR
by
Tomoyuki Miyao
,
Hiromasa Kaneko
,
Kimito Funatsu
(
University of Tokyo
)
publication
·
2 years ago
Synergy Maps: exploring compound combinations using network-based visualization
by
Andreas Bender
,
Rajarshi Guha
,
Richard Lewis
,
Tamás Korcsmaros
(
University of Cambridge
,
National Center for Advancing Translational Sciences
,
TGAC
,
The Genome Analysis Centre Norwich Research Park
)
publication
·
2 years ago
QSAR models of human data can enrich or replace
by
Denis Fourches
,
Alexander Tropsha
,
Rodolpho C. Braga
,
Carolina H. Andrade
,
Vinicius M. Alves
,
Stephen J. Capuzzi
,
Eugene N. Muratov
,
Thomas E. Thornton
,
Judy Strickland
,
Nicole Kleinstreuer
(
University of North Carolina
,
Federal University of Goiás
,
Kazan Federal University
,
Odessa National Polytechnic University
)
publication
·
3 years ago
DeepTox: Toxicity Prediction using Deep Learning
by
Andreas Mayr
,
Günter Klambauer
,
Sepp Hochreiter
,
Thomas Unterhinter
(
Johannes Kepler University Linz
,
RISC Software GmbH
)
presentation
·
4 years ago
Small Molecules in Big Data: Proceed with Caution!
by
Tanya Kelley
(
University of Miami
)
news
·
4 years ago
ChemAxon European Annual Meeting (UGM), Budapest, May 24-26, 2016
by
Wendy Warr
(
Wendy Warr & Associates
)
meeting report
news
·
5 years ago
ChemAxon US User Group Meeting, September 29-30, 2015, San Diego California
by
Wendy Warr
(
Wendy Warr & Associates
)
meeting report
presentation
·
5 years ago
Compound Registration
by
Csaba Peltz
(
ChemAxon
)
presentation
·
5 years ago
LiveDesign - Collaboration of Schrödinger and ChemAxon
by
Sol Reisberg
(
Schrödinger
)
Partner
presentation
·
5 years ago
Chemical Registration and Document Management at Chemours
by
Yvonne Shimshock
(
DeltaSoft
)
presentation
·
5 years ago
Searching Commercial Databases at DNS
by
Jesper Soerensen
(
Dart Neuroscience
)
presentation
·
5 years ago
ChemAxon solutions in Japan
by
Fumiaki Aruga
(
Patcore
)
presentation
·
5 years ago
Compound Registration
by
Csaba Peltz
(
ChemAxon
)
presentation
·
5 years ago
SureChEMBL: An Open Patent Chemistry Resource
by
George Papadatos
(
EMBL-EBI
)
presentation
·
5 years ago
Chemistry-enriched patent curation - automatized chemical and semantic analysis and elaboration of large patent sets
by
Árpád Figyelmesi
,
Matthias Negri
(
ChemAxon
,
Boehringer Ingelheim
)
presentation
·
5 years ago
Increase compound collection value and diversity through collaborations, partnerships, and open-innovation
by
Thierry Kogej
(
AstraZeneca
)
news
·
6 years ago
ChemAxon US User Group Meeting, September 25-26, Cambridge Massachusetts
by
Yvonne Martin
(
Martin Consulting
)
meeting report
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
)
presentation
·
6 years ago
Challenges and Approach in Migration of Chemistry Infrastructure for Systems and Applications
by
Zhenbin Li
,
Edith Richter
(
Boehringer Ingelheim
)
presentation
·
6 years ago
Evolution of the ChemAxon product portfolio
by
Petr Hamernik
,
András Strácz
,
Miklós Szabó
,
Aurora Costache
,
Doug Drake
(
ChemAxon
)
news
·
6 years ago
ChemAxon European User Group Meeting (UGM), Budapest, May 19-21, 2014
by
Wendy Warr
(
Wendy Warr & Associates
)
meeting report
presentation
·
6 years ago
Replacing Cheshire with Standardizer and Structure Checker at Boehringer Ingelheim
by
Edith Richter
(
Boehringer Ingelheim
)
presentation
·
6 years ago
Evolution of the ChemAxon product portfolio
by
Petr Hamernik
,
Iván Solt
,
András Strácz
,
Miklós Szabó
,
Tim Aitken
(
ChemAxon
)
publication
·
7 years ago
Physicochemical vs. Vibrational Descriptors for Prediction of Odor Receptor Responses
by
Stephan Gabler
,
Jan Soelter
,
Taufia Hussain
,
Silke Sachse
,
Michael Schmuker
(
Max Planck-Institute of Chemical Ecology
,
Freie Universität Berlin
,
Bernstein Center for Computational Neuroscience Berlin
)
presentation
·
7 years ago
ChemAxon and Lhasa
by
Thierry Hanser
(
Lhasa Limited
)
Partner
presentation
·
7 years ago
Consulting Services in Research Informatics
by
John McNeil
(
John McNeil & Co
)
Partner
presentation
·
7 years ago
Discovery in a Box: Integrated Suite of Applications Supporting the Discovery Process
by
Yvonne Shimshock
(
DeltaSoft
)
Partner
presentation
·
7 years ago
DeltaSoft/ChemAxon Tools Empowering Screening, Lead Compound Discovery, SAR optimization for GPCR Targets in the RTI Drug Discovery Center
by
Danni Harris
(
RTI International
)
presentation
·
7 years ago
Standardizer and Structure Checker in a Corporate Environment
by
Zsolt Mohácsi
,
István Rábel
(
ChemAxon
)
publication
·
7 years ago
Insights into signaling from the β2-adrenergic receptor structure
by
Martin Audet
,
Michel Bouvier
(
Université de Montréal
)
presentation
·
7 years ago
New 6.0 release bits
by
Aurora Costache
(
ChemAxon
)
poster
·
7 years ago
From Famine To Feast: The Patent Chemistry ‘Big Bang' In Pubchem
by
Nicholas Goncharoff
,
Andrew Hinton
,
Christopher Southan
(
SureChem
,
TW2Informatics
)
presentation
·
7 years ago
SureChem - Patent chemistry when and how you need it
by
Elisabeth Piveteau
(
SureChem
)
Partner
presentation
·
7 years ago
Chemically Informed Text Mining
by
David Milward
(
Linguamatics
)
Partner
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