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Total posts by Standardizer: 117

publication · 3 months 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 · 3 months 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 · 4 months 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 · 4 months ago
Shrinking the haystack: an overarching search in chemical databases
by András Volford, Iván Solt, András Strácz, Norbert Sas, Levente Hosszú (ChemAxon)
publication · 5 months 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 · 6 months ago
ChemAxon and Chemantics Use Case
by Matthias Nolte (ChemAxon, Chemantics)
presentation · 7 months ago
Egis 5 years with ChemAxon
by András Dancsó (ChemAxon, Egis Pharmaceuticals)
presentation · 8 months ago
ChemAxon Portfolio
by Dávid Malatinszky (ChemAxon)
publication · 10 months 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 · 11 months 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 · 1 year 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 · 1 year 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 · 1 year 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 · 1 year ago
Chemical Intelligence That Makes Hidden Knowledge Effortlessly Reachable
by Gábor Imre, Ákos Tarcsay, Anna Tomin, Dóra Barna, József Dávid, Dávid Malatinszky (ChemAxon)
publication · 1 year 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 · 1 year 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 · 1 year 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 · 1 year ago
Compound Design Process - To A Better Start
by Gábor Imre, Ákos Tarcsay, Iván Solt, András Strácz, Anna Tomin, Aurora Costache (ChemAxon)
publication · 1 year 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 · 1 year 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 · 1 year 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 · 1 year ago
Ring-System-Based Exhaustive Structure Generation for Inverse-QSPR/QSAR
by Tomoyuki Miyao, Hiromasa Kaneko, Kimito Funatsu (University of Tokyo)
publication · 1 year 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 · 1 year 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 · 2 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 · 3 years ago
Small Molecules in Big Data: Proceed with Caution!
by Tanya Kelley (University of Miami)
news · 3 years ago
ChemAxon European Annual Meeting (UGM), Budapest, May 24-26, 2016
by Wendy Warr (Wendy Warr & Associates)
meeting report
news · 4 years ago
ChemAxon US User Group Meeting, September 29-30, 2015, San Diego California
by Wendy Warr (Wendy Warr & Associates)
meeting report
presentation · 4 years ago
Compound Registration
by Csaba Peltz (ChemAxon)
presentation · 4 years ago
LiveDesign - Collaboration of Schrödinger and ChemAxon
by Sol Reisberg (Schrödinger)
Partner
presentation · 4 years ago
Chemical Registration and Document Management at Chemours
by Yvonne Shimshock (DeltaSoft)
presentation · 4 years ago
Searching Commercial Databases at DNS
by Jesper Soerensen (Dart Neuroscience)
presentation · 4 years ago
ChemAxon solutions in Japan
by Fumiaki Aruga (Patcore)
presentation · 4 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 · 5 years ago
ChemAxon US User Group Meeting, September 25-26, Cambridge Massachusetts
by Yvonne Martin (Martin Consulting)
meeting report
publication · 5 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 · 5 years ago
Challenges and Approach in Migration of Chemistry Infrastructure for Systems and Applications
by Zhenbin Li, Edith Richter (Boehringer Ingelheim)
presentation · 5 years ago
Evolution of the ChemAxon product portfolio
by Petr Hamernik, András Strácz, Miklós Szabó, Aurora Costache, Doug Drake (ChemAxon)
news · 5 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 · 6 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 · 6 years ago
ChemAxon and Lhasa
by Thierry Hanser (Lhasa Limited)
Partner
presentation · 6 years ago
Consulting Services in Research Informatics
by John McNeil (John McNeil & Co)
Partner
presentation · 6 years ago
Discovery in a Box: Integrated Suite of Applications Supporting the Discovery Process
by Yvonne Shimshock (DeltaSoft)
Partner
presentation · 6 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 · 6 years ago
Standardizer and Structure Checker in a Corporate Environment
by Zsolt Mohácsi, István Rábel (ChemAxon)
publication · 6 years ago
Insights into signaling from the β2-adrenergic receptor structure
by Martin Audet, Michel Bouvier (Université de Montréal)
presentation · 6 years ago
New 6.0 release bits
by Aurora Costache (ChemAxon)
poster · 6 years ago
From Famine To Feast: The Patent Chemistry ‘Big Bang' In Pubchem
by Nicholas Goncharoff, Andrew Hinton, Christopher Southan (SureChem, TW2Informatics)
presentation · 6 years ago
SureChem - Patent chemistry when and how you need it
by Elisabeth Piveteau (SureChem)
Partner
presentation · 6 years ago
Chemically Informed Text Mining
by David Milward (Linguamatics)
Partner
presentation · 6 years ago
Great Migrations! - Approaches to moving your chemistry
by Michael Dippolito (DeltaSoft)
presentation · 7 years ago
Classification and analysis of 21 million commercially available compounds
by Ian Berry, Bob Marmon (Evotec)