Search results for "cheminformatics"

Hits ?▲	Authors	Title	Venue	Year	Link	Author keywords
64	Hongliang Fei, Jun Huan	Structure feature selection for chemical compound classification.	BIBE	2008	DBLP DOI BibTeX RDF
58	Venkata Chandrasekhar, Nisha Sharma, Jonas Schaub, Christoph Steinbeck, Kohulan Rajan	Cheminformatics Microservice: unifying access to open cheminformatics toolkits.	J. Cheminformatics	2023	DBLP DOI BibTeX RDF
51	Dorothy Deremer, Katherine G. Herbert	An interdisciplinary undergraduate science informatics degree in a liberal arts context.	SIGCSE	2006	DBLP DOI BibTeX RDF	cheminformatics, interdisciplinary science curriculum, science informatics, bioinformatics, curriculum development
35	Michael Blakey, Samantha Kanza, Jeremy G. Frey	Zombie cheminformatics: extraction and conversion of Wiswesser Line Notation (WLN) from chemical documents.	J. Cheminformatics	2024	DBLP DOI BibTeX RDF
35	Barbara Zdrazil, Rajarshi Guha, Karina Martínez-Mayorga, Nina Jeliazkova	Are new ideas harder to find? A note on incremental research and Journal of Cheminformatics' Scientific Contribution Statement.	J. Cheminformatics	2024	DBLP DOI BibTeX RDF
35	Charles Tapley Hoyt, Barbara Zdrazil, Rajarshi Guha, Nina Jeliazkova, Karina Martínez-Mayorga, Eva Nittinger	Improving reproducibility and reusability in the Journal of Cheminformatics.	J. Cheminformatics	2023	DBLP DOI BibTeX RDF
35	Ann M. Richard	Paths to cheminformatics: Q&A with Ann M. Richard.	J. Cheminformatics	2023	DBLP DOI BibTeX RDF
35	Karla Gonzalez-Ponce, Carolina Horta Andrade, Fiona Hunter, Johannes Kirchmair, Karina Martínez-Mayorga, José L. Medina-Franco, Matthias Rarey, Alexander Tropsha, Alexandre Varnek, Barbara Zdrazil	School of cheminformatics in Latin America.	J. Cheminformatics	2023	DBLP DOI BibTeX RDF
35	Eva Nittinger, Alex Clark, Anna Gaulton, Barbara Zdrazil	Biomedical data analyses facilitated by open cheminformatics workflows.	J. Cheminformatics	2023	DBLP DOI BibTeX RDF
35	Nathaniel Charest	Paths to cheminformatics: Q&A with Nathaniel Charest.	J. Cheminformatics	2023	DBLP DOI BibTeX RDF
35	Phyo Phyo Kyaw Zin	Paths to cheminformatics: Q&A with Phyo Phyo Kyaw Zin.	J. Cheminformatics	2023	DBLP DOI BibTeX RDF
35	Christina Humer, Henry Heberle, Floriane Montanari, Thomas Wolf, Florian Huber, Ryan Henderson, Julian Heinrich, Marc Streit	ChemInformatics Model Explorer (CIME): exploratory analysis of chemical model explanations.	J. Cheminformatics	2022	DBLP DOI BibTeX RDF
35	Barbara Zdrazil, Rajarshi Guha	Diversifying cheminformatics.	J. Cheminformatics	2022	DBLP DOI BibTeX RDF
35	Norberto Sánchez-Cruz, Emma Schymanski	Paths to Cheminformatics: Q&A with Norberto Sánchez-Cruz and Emma Schymanski.	J. Cheminformatics	2022	DBLP DOI BibTeX RDF
35	Rajarshi Guha, Nina Jeliazkova, Egon L. Willighagen, Barbara Zdrazil	Reply to "FAIR chemical structure in the Journal of Cheminformatics".	J. Cheminformatics	2021	DBLP DOI BibTeX RDF
35	Martin Sícho, Xuhan Liu, Daniel Svozil, Gerard J. P. van Westen	GenUI: interactive and extensible open source software platform for de novo molecular generation and cheminformatics.	J. Cheminformatics	2021	DBLP DOI BibTeX RDF
35	Emma Schymanski, Evan Bolton	FAIR chemical structures in the Journal of Cheminformatics.	J. Cheminformatics	2021	DBLP DOI BibTeX RDF
35	Rajarshi Guha, Egon L. Willighagen, Barbara Zdrazil, Nina Jeliazkova	What is the role of cheminformatics in a pandemic?	J. Cheminformatics	2021	DBLP DOI BibTeX RDF
35	Jonas Schaub, Achim Zielesny, Christoph Steinbeck, Maria Sorokina	Too sweet: cheminformatics for deglycosylation in natural products.	J. Cheminformatics	2020	DBLP DOI BibTeX RDF
35	Dmitrii N. Rassokhin	The C++ programming language in cheminformatics and computational chemistry.	J. Cheminformatics	2020	DBLP DOI BibTeX RDF
35	Egon L. Willighagen	Adoption of the Citation Typing Ontology by the Journal of Cheminformatics.	J. Cheminformatics	2020	DBLP DOI BibTeX RDF
35	Simon Bray, Xavier Lucas, Anup Kumar, Björn A. Grüning	The ChemicalToolbox: reproducible, user-friendly cheminformatics analysis on the Galaxy platform.	J. Cheminformatics	2020	DBLP DOI BibTeX RDF
35	Rajarshi Guha, Egon L. Willighagen	Learning cheminformatics.	J. Cheminformatics	2020	DBLP DOI BibTeX RDF
35	Rajarshi Guha	Implementing cheminformatics.	J. Cheminformatics	2019	DBLP DOI BibTeX RDF
35	Robert D. Clark	A path to next-generation reproducibility in cheminformatics.	J. Cheminformatics	2019	DBLP DOI BibTeX RDF
35	Jeremy R. Ash, Mélaine A. Kuenemann, Daniel M. Rotroff, Alison A. Motsinger-Reif, Denis Fourches	Cheminformatics approach to exploring and modeling trait-associated metabolite profiles.	J. Cheminformatics	2019	DBLP DOI BibTeX RDF
35	Egon L. Willighagen, Nina Jeliazkova, Rajarshi Guha	Journal of Cheminformatics, ORCID, and GitHub.	J. Cheminformatics	2019	DBLP DOI BibTeX RDF
35	Ola Spjuth	Novel applications of Machine Learning in cheminformatics.	J. Cheminformatics	2018	DBLP DOI BibTeX RDF
35	Jeremy R. Ash, Jacqueline M. Hughes-Oliver	chemmodlab: a cheminformatics modeling laboratory R package for fitting and assessing machine learning models.	J. Cheminformatics	2018	DBLP DOI BibTeX RDF
35	Phyo Phyo Kyaw Zin, Gavin Williams, Denis Fourches	Cheminformatics-based enumeration and analysis of large libraries of macrolide scaffolds.	J. Cheminformatics	2018	DBLP DOI BibTeX RDF
35	Pieter P. Plehiers, Guy B. Marin, Christian V. Stevens, Kevin M. Van Geem	Automated reaction database and reaction network analysis: extraction of reaction templates using cheminformatics.	J. Cheminformatics	2018	DBLP DOI BibTeX RDF
35	John W. Mayfield, Roger A. Sayle	Technical implications of new IUPAC elements in cheminformatics.	J. Cheminformatics	2017	DBLP DOI BibTeX RDF
35	Rajarshi Guha, Egon L. Willighagen	Helping to improve the practice of cheminformatics.	J. Cheminformatics	2017	DBLP DOI BibTeX RDF
35	Ming Hao, Stephen H. Bryant, Yanli Wang	Cheminformatics analysis of the AR agonist and antagonist datasets in PubChem.	J. Cheminformatics	2016	DBLP DOI BibTeX RDF
35	María Jimena Martínez, Ignacio Ponzoni, Mónica Fátima Díaz, Gustavo E. Vazquez, Axel J. Soto	Visual analytics in cheminformatics: user-supervised descriptor selection for QSAR methods.	J. Cheminformatics	2015	DBLP DOI BibTeX RDF
35	Lora Mak, David Marcus, Andrew Howlett, Galina Yarova, Guus Duchateau, Werner Klaffke, Andreas Bender 0002, Robert C. Glen	Metrabase: a cheminformatics and bioinformatics database for small molecule transporter data analysis and (Q)SAR modeling.	J. Cheminformatics	2015	DBLP DOI BibTeX RDF
35	Denis Fourches, Alexander Tropsha	Fishing out the signal in polypharmacological high-throughput screening data using novel navigator cheminformatics software.	J. Cheminformatics	2014	DBLP DOI BibTeX RDF
35	Thorsten Meinl, Bernd Wiswedel, Michael R. Berthold	Looking over the rim: algorithms for cheminformatics from computer scientists.	J. Cheminformatics	2014	DBLP DOI BibTeX RDF
35	Andreas Truszkowski, Mirco Daniel, Hubert Kuhn, Stefan Neumann 0001, Christoph Steinbeck, Achim Zielesny, Matthias Epple	A molecular fragment cheminformatics roadmap for mesoscopic simulation.	J. Cheminformatics	2014	DBLP DOI BibTeX RDF
35	Matthew D. Krasowski, Sean Ekins	Using cheminformatics to predict cross reactivity of "designer drugs" to their currently available immunoassays.	J. Cheminformatics	2014	DBLP DOI BibTeX RDF
35	Ola Spjuth, Arvid Berg, Samuel E. Adams, Egon L. Willighagen	Applications of the InChI in cheminformatics with the CDK and Bioclipse.	J. Cheminformatics	2013	DBLP DOI BibTeX RDF
35	Gregory A. Landrum	Reproducibility in cheminformatics and computational chemistry research: certainly we can do better than this.	J. Cheminformatics	2013	DBLP DOI BibTeX RDF
35	David J. Wild 0001	Cheminformatics for the masses: a chance to increase educational opportunities for the next generation of cheminformaticians.	J. Cheminformatics	2013	DBLP DOI BibTeX RDF
35	Artem Cherkasov	Targeting protein-protein interactions using methods of cheminformatics.	J. Cheminformatics	2012	DBLP DOI BibTeX RDF
35	Andreas Truszkowski, Kalai Vanii Jayaseelan, Stefan Neumann 0001, Egon L. Willighagen, Achim Zielesny, Christoph Steinbeck	New developments on the cheminformatics open workflow environment CDK-Taverna.	J. Cheminformatics	2011	DBLP DOI BibTeX RDF
35	Leonid L. Chepelev, Michel Dumontier	Chemical Entity Semantic Specification: Knowledge representation for efficient semantic cheminformatics and facile data integration.	J. Cheminformatics	2011	DBLP DOI BibTeX RDF
35	Andrew R. Leach	Cheminformatics and computational chemistry in lead optimisation.	J. Cheminformatics	2011	DBLP DOI BibTeX RDF
35	Christoph Steinbeck, Stefan Kuhn 0001, Kalai Vanii Jayaseelan, Pablo A. Moreno	Computational metabolomics - a field at the boundaries of cheminformatics and bioinformatics.	J. Cheminformatics	2011	DBLP DOI BibTeX RDF
35	Dmitry Pavlov, Mikhail Rybalkin, Boris Karulin, Mikhail Kozhevnikov, Alexey Savelyev, A. Churinov	Indigo: universal cheminformatics API.	J. Cheminformatics	2011	DBLP DOI BibTeX RDF
35	Leonid L. Chepelev, Michel Dumontier	Semantic Web integration of Cheminformatics resources with the SADI framework.	J. Cheminformatics	2011	DBLP DOI BibTeX RDF
35	David J. Wild 0001	Grand challenges for cheminformatics.	J. Cheminformatics	2009	DBLP DOI BibTeX RDF
29	John D. Crabtree, Dinesh P. Mehta	Automated reaction mapping.	ACM J. Exp. Algorithmics	2008	DBLP DOI BibTeX RDF	Cheminformatics, mechanisms
29	Balachander Krishnamurthy, Tanu Malik, Stephen Stamatis, Venkat Venkatasubramanian, James M. Caruthers	Rule-Based Classification Systems for Informatics.	eScience	2008	DBLP DOI BibTeX RDF	ChemInformatics, classification, Rule-based systems
29	Matt Coatney, Srinivasan Parthasarathy 0001	MotifMiner: Efficient discovery of common substructures in biochemical molecules.	Knowl. Inf. Syst.	2005	DBLP DOI BibTeX RDF	Substructure discovery, Macromolecules, Cheminformatics, Bioinformatics, Frequent-pattern discovery
22	Kenneth M. Merz Jr., Guo-Wei Wei 0001, Feng Zhu 0004	Editorial: Machine Learning in Bio-cheminformatics.	J. Chem. Inf. Model.	2024	DBLP DOI BibTeX RDF
22	Daniela Dolciami, Robert M. Ziolek, Daniel W. Davies, Michael Carter, N. Yi Mok, Richard Sherhod	Exploiting Vector Pattern Diversity of Molecular Scaffolds for Cheminformatics Tasks in Drug Discovery.	J. Chem. Inf. Model.	2024	DBLP DOI BibTeX RDF
22	Himaghna Bhattacharjee, Jackson W. Burns, Dionisios G. Vlachos	AIMSim: An accessible cheminformatics platform for similarity operations on chemicals datasets.	Comput. Phys. Commun.	2023	DBLP DOI BibTeX RDF
22	Kenneth M. Merz Jr., Guo-Wei Wei 0001, Feng Zhu 0004	Editorial: Machine Learning in Bio-cheminformatics.	J. Chem. Inf. Model.	2023	DBLP DOI BibTeX RDF
22	Till Schäfer	Graph set data mining: clustering and pattern mining in the context of cheminformatics.		2023	RDF
22	Dominique Sydow, Jaime Rodríguez-Guerra, Talia B. Kimber, David Schaller 0002, Corey J. Taylor, Yonghui Chen, Mareike Leja, Sakshi Misra, Michele Wichmann, Armin Ariamajd, Andrea Volkamer	TeachOpenCADD 2022: open source and FAIR Python pipelines to assist in structural bioinformatics and cheminformatics research.	Nucleic Acids Res.	2022	DBLP DOI BibTeX RDF
22	Alessandro Pedretti, Angelica Mazzolari, Silvia Gervasoni, Laura Fumagalli, Giulio Vistoli	The VEGA suite of programs: an versatile platform for cheminformatics and drug design projects.	Bioinform.	2021	DBLP DOI BibTeX RDF
22	Luke Chang, Katharina Dost, Kaiqi Zhao 0001, Ambra Demontis, Fabio Roli, Gill Dobbie, Jörg Wicker	Intriguing Usage of Applicability Domain: Lessons from Cheminformatics Applied to Adversarial Learning.	CoRR	2021	DBLP BibTeX RDF
22	Andre Droschinsky	Tree comparison: enumeration and application to cheminformatics		2021	RDF
22	Sebastian Böcker, Corey Broeckling, Emma Schymanski, Nicola Zamboni	Computational Metabolomics: From Cheminformatics to Machine Learning (Dagstuhl Seminar 20051).	Dagstuhl Reports	2020	DBLP DOI BibTeX RDF
22	Chao Lan, Sai Nivedita Chandrasekaran, Jun Huan	On the Unreported-Profile-is-Negative Assumption for Predictive Cheminformatics.	IEEE ACM Trans. Comput. Biol. Bioinform.	2020	DBLP DOI BibTeX RDF
22	Muhammad Faraz Anwar, Ramsha Khalid, Alina Hasanain, Sadaf Naeem, Shamshad Zarina, Syed Hani Abidi, Syed Ali	Application of an integrated cheminformatics-molecular docking approach for discovery for physicochemically similar analogs of fluoroquinolones as putative HCV inhibitors.	Comput. Biol. Chem.	2020	DBLP DOI BibTeX RDF
22	H. N. Tran Tran, J. Joshua Thomas, Nurul Hashimah Ahamed Hassain Malim, Abdalla M. Ali, Bach Huynh Son	Graph Neural Networks in Cheminformatics.	ICO	2020	DBLP DOI BibTeX RDF
22	Ya Chen 0002	Cheminformatics in Natural Product-Based Drug Discovery		2020	RDF
22	Branko Arsic, Marija Ðokic-Petrovic, Petar C. Spalevic, Ivan Z. Milentijevic, Dejan D. Rancic, Marko Zivanovic	SpecINT: A framework for data integration over cheminformatics and bioinformatics RDF repositories.	Semantic Web	2019	DBLP DOI BibTeX RDF
22	Peng Jiang, Serkan Saydam, Hamed Lamei Ramandi, Alan Crosky, Mojtaba Maghrebi	Deep Molecular Representation in Cheminformatics.	Handbook of Deep Learning Applications	2019	DBLP DOI BibTeX RDF
22	Vishal B. Siramshetty	Cheminformatics Approaches to Drug Discovery (From Knowledgebases to Toxicity Prediction and Promiscuity Assessment)		2019	RDF
22	Jeremy R. Ash, Jacqueline M. Hughes-Oliver	chemmodlab: A Cheminformatics Modeling Laboratory for Fitting and Assessing Machine Learning Models.	CoRR	2018	DBLP BibTeX RDF
22	Víctor Sebastián-Pérez, María Jimena Martínez, Carmen Gil, Nuria E. Campillo, Ana Martínez, Ignacio Ponzoni	QSAR Modelling for Drug Discovery: Predicting the Activity of LRRK2 Inhibitors for Parkinson's Disease Using Cheminformatics Approaches.	PACBB	2018	DBLP DOI BibTeX RDF
22	Kiran K. Telukunta	Development and application of ligand-based cheminformatics tools for drug discovery from natural products (Entwicklung und Anwendung von ligandenbasierten Cheminformatik-Programmen für die Identifizierung von Arzneimitteln aus Naturstoffen)		2018	RDF
22	Jakob L. Andersen, Christoph Flamm, Daniel Merkle, Peter F. Stadler	Algorithmic Cheminformatics (Dagstuhl Seminar 17452).	Dagstuhl Reports	2017	DBLP DOI BibTeX RDF
22	Ross McGuire, Stefan Verhoeven, Márton Vass, Gerrit Vriend, Iwan J. P. de Esch, Scott J. Lusher, Rob Leurs, Lars Ridder, Albert J. Kooistra, Tina Ritschel, Chris de Graaf	3D-e-Chem-VM: Structural Cheminformatics Research Infrastructure in a Freely Available Virtual Machine.	J. Chem. Inf. Model.	2017	DBLP DOI BibTeX RDF
22	Stephen J. Capuzzi, Ian Sang-June Kim, Wai In Lam, Thomas E. Thornton, Eugene N. Muratov, Diane Pozefsky, Alexander Tropsha	Chembench: A Publicly Accessible, Integrated Cheminformatics Portal.	J. Chem. Inf. Model.	2017	DBLP DOI BibTeX RDF
22		On the Unreported-Profile-is-Negative Assumption for Predictive Cheminformatics.	CoRR	2017	DBLP BibTeX RDF
22	Georgia Melagraki, Evangelos Ntougkos, Vagelis Rinotas, Christos Papaneophytou, Georgios Leonis, Thomas M. Mavromoustakos, George Kontopidis, Eleni Douni, Antreas Afantitis, George Kollias	Cheminformatics-aided discovery of small-molecule Protein-Protein Interaction (PPI) dual inhibitors of Tumor Necrosis Factor (TNF) and Receptor Activator of NF-κB Ligand (RANKL).	PLoS Comput. Biol.	2017	DBLP DOI BibTeX RDF
22	Ammar Adl, Moustafa Zein, Aboul Ella Hassanien	PQSAR: The membrane quantitative structure-activity relationships in cheminformatics.	Expert Syst. Appl.	2016	DBLP DOI BibTeX RDF
22	Yen S. Low, Ola Caster, Tomas Bergvall, Denis Fourches, Xiaoling Zang, G. Niklas Norén, Ivan Rusyn, I. Ralph Edwards, Alexander Tropsha	Cheminformatics-aided pharmacovigilance: application to Stevens-Johnson Syndrome.	J. Am. Medical Informatics Assoc.	2016	DBLP DOI BibTeX RDF
22	Naman Paul, Lavinia A. Carabet, Nada Lallous, Takeshi Yamazaki, Martin E. Gleave, Paul S. Rennie, Artem Cherkasov	Cheminformatics Modeling of Adverse Drug Responses by Clinically Relevant Mutants of Human Androgen Receptor.	J. Chem. Inf. Model.	2016	DBLP DOI BibTeX RDF
22	Fiorella Cravero, María Jimena Martínez, Gustavo E. Vazquez, Mónica Fátima Díaz, Ignacio Ponzoni	Intelligent Systems for Predictive Modelling in Cheminformatics: QSPR Models for Material Design Using Machine Learning and Visual Analytics Tools.	PACBB	2016	DBLP DOI BibTeX RDF
22	Markus Wagener, Frank Oellien, Uli Fechner, Matthias Rarey	10th ICCS/GCC Conference: 40 Years of Cheminformatics.	J. Chem. Inf. Model.	2015	DBLP DOI BibTeX RDF
22	Sriram Tyagarajan, Christopher T. Lowden, Zhengwei Peng, Kevin D. Dykstra, Edward C. Sherer, Shane W. Krska	Heterocyclic Regioisomer Enumeration (HREMS): A Cheminformatics Design Tool.	J. Chem. Inf. Model.	2015	DBLP DOI BibTeX RDF
22	Matthias Hilbig 0001, Matthias Rarey	MONA 2: A Light Cheminformatics Platform for Interactive Compound Library Processing.	J. Chem. Inf. Model.	2015	DBLP DOI BibTeX RDF
22	Sascha Urbaczek	A consistent cheminformatics framework for automated virtual screening.		2015	RDF
22	Pierre-Anthony Grenier	Modélisation de la stéréochimie : une application à la chémoinformatique. (Encoding of stereochimistry applied to cheminformatics).		2015	RDF
22	Wolfgang Banzhaf, Christoph Flamm, Daniel Merkle, Peter F. Stadler	Algorithmic Cheminformatics (Dagstuhl Seminar 14452).	Dagstuhl Reports	2014	DBLP DOI BibTeX RDF
22	Leah McEwen, Ye Li 0006	Academic librarians at play in the field of cheminformatics: building the case for chemistry research data management.	J. Comput. Aided Mol. Des.	2014	DBLP DOI BibTeX RDF
22	James L. McDonagh, Neetika Nath, Luna De Ferrari, Tanja Van Mourik, John B. O. Mitchell	Uniting Cheminformatics and Chemical Theory To Predict the Intrinsic Aqueous Solubility of Crystalline Druglike Molecules.	J. Chem. Inf. Model.	2014	DBLP DOI BibTeX RDF
22	Rodrigo Ochoa, Mark Davies, George Papadatos, Francis Atkinson, John P. Overington	myChEMBL: a virtual machine implementation of open data and cheminformatics tools.	Bioinform.	2014	DBLP DOI BibTeX RDF
22	Denis Fourches, Maria F. Sassano, Bryan L. Roth, Alexander Tropsha	HTS navigator: freely accessible cheminformatics software for analyzing high-throughput screening data.	Bioinform.	2014	DBLP DOI BibTeX RDF
22	Qian Zhu 0003, Cui Tao, Feichen Shen, Christopher G. Chute	Exploring the Pharmacogenomics Knowledge Base (PharmGKB) for Repositioning Breast Cancer Drugs by Leveraging Web Ontology Language (OWL) and Cheminformatics Approaches.	Pacific Symposium on Biocomputing	2014	DBLP BibTeX RDF
22	Yufeng Jane Tseng, Eric J. Martin, Cristian Bologa, Anang A. Shelat	Cheminformatics aspects of high throughput screening: from robots to models: symposium summary.	J. Comput. Aided Mol. Des.	2013	DBLP DOI BibTeX RDF
22	Stephan Beisken, Thorsten Meinl, Bernd Wiswedel, Luis F. de Figueiredo, Michael R. Berthold, Christoph Steinbeck	KNIME-CDK: Workflow-driven Cheminformatics.	BMC Bioinform.	2013	DBLP DOI BibTeX RDF
22	Mostafa A. Salama, Aboul Ella Hassanien, Adel M. Alimi	Formal concept analysis approach for comparison between Mutagenicity and Carcinogenicity in Cheminformatics.	HIS	2013	DBLP DOI BibTeX RDF
22	Tobias Girschick	Enhanced small molecule similarity for quantitative structure-activity relationship modeling and cheminformatics applications.		2013	RDF
22	Jörg Wicker	Large classifier systems in bio- and cheminformatics.		2013	RDF
22	Olga Tanaseichuk	Some Clustering and Classification Problems in High-Throughput Metagenomics and Cheminformatics.		2013	RDF