Search results for "Chemoinformatics"

Hits ?▲	Authors	Title	Venue	Year	Link	Author keywords
23	David Bawden	Storing the Wisdom: Chemical Concepts and Chemoinformatics.	Informatics	2015	DBLP DOI BibTeX RDF
23	Eleanor J. Gardiner, Valerie J. Gillet	Perspectives on Knowledge Discovery Algorithms Recently Introduced in Chemoinformatics: Rough Set Theory, Association Rule Mining, Emerging Patterns, and Formal Concept Analysis.	J. Chem. Inf. Model.	2015	DBLP DOI BibTeX RDF
23	Shipra Gupta, Sonali Chavan, Dileep N. Deobagkar, Deepti D. Deobagkar	Bio/chemoinformatics in India: an outlook.	Briefings Bioinform.	2015	DBLP DOI BibTeX RDF
23	Stanislav Geidl, Tomás Bouchal, Tomás Racek, Radka Svobodová Vareková, Václav Hejret, Ales Krenek, Ruben Abagyan, Jaroslav Koca	High-quality and universal empirical atomic charges for chemoinformatics applications.	J. Cheminformatics	2015	DBLP DOI BibTeX RDF
23	Ye Hu, Jürgen Bajorath	Compound data sets and software tools for chemoinformatics and medicinal chemistry applications: update and data transfer.	F1000Research	2014	DBLP DOI BibTeX RDF
23	Kasper Jensen, Gianni Panagiotou, Irene Kouskoumvekaki	Integrated Text Mining and Chemoinformatics Analysis Associates Diet to Health Benefit at Molecular Level.	PLoS Comput. Biol.	2014	DBLP DOI BibTeX RDF
23	Marwah Al Laila, Nurul Malim, Nur'Aini Rashid	Accelerating turbo similarity searching in chemoinformatics on multicore and GPU platforms.	J. Cheminformatics	2014	DBLP DOI BibTeX RDF
23	Tomás Bouchal, Radka Svobodová Vareková, Tomás Racek, Crina-Maria Ionescu, Stanislav Geidl, Ales Krenek, Jaroslav Koca	Empirical charges for chemoinformatics applications.	J. Cheminformatics	2014	DBLP DOI BibTeX RDF
23	Uli Fechner	9th German Conference on Chemoinformatics.	J. Cheminformatics	2014	DBLP DOI BibTeX RDF
23	Nikolay T. Kochev, Ivan Bangov, Emil Petrov, Marina Moskovkina, Borislav Stoyanov	Charge-related topological index - various chemoinformatics applications.	J. Cheminformatics	2014	DBLP DOI BibTeX RDF
23	Leander Schietgat, Jan Ramon, Maurice Bruynooghe	A polynomial-time maximum common subgraph algorithm for outerplanar graphs and its application to chemoinformatics.	Ann. Math. Artif. Intell.	2013	DBLP DOI BibTeX RDF
23	Alessandro Lusci, Gianluca Pollastri, Pierre Baldi	Deep Architectures and Deep Learning in Chemoinformatics: The Prediction of Aqueous Solubility for Drug-Like Molecules.	J. Chem. Inf. Model.	2013	DBLP DOI BibTeX RDF
23	Dong-Sheng Cao 0001, Yi-Zeng Liang, Jun Yan, Gui-Shan Tan, Qing-Song Xu, Shao Liu	PyDPI: Freely Available Python Package for Chemoinformatics, Bioinformatics, and Chemogenomics Studies.	J. Chem. Inf. Model.	2013	DBLP DOI BibTeX RDF
23	Thashmee Karunaratne, Henrik Boström, Ulf Norinder	Comparative analysis of the use of chemoinformatics-based and substructure-based descriptors for quantitative structure-activity relationship (QSAR) modeling.	Intell. Data Anal.	2013	DBLP DOI BibTeX RDF
23	Dong-Sheng Cao 0001, Qing-Song Xu, Qian-Nan Hu, Yi-Zeng Liang	ChemoPy: freely available python package for computational biology and chemoinformatics.	Bioinform.	2013	DBLP DOI BibTeX RDF
23	Uli Fechner	8th German Conference on Chemoinformatics.	J. Cheminformatics	2013	DBLP DOI BibTeX RDF
23	Adalbert Kerber, Reinhard Laue, Markus Meringer, Christoph Rücker, Emma Schymanski	Mathematical Chemistry and Chemoinformatics - Structure Generation, Elucidation and Quantitative Structure-Property Relationships.		2013	RDF
23	Alejandro Speck Planche, M. N. D. S. Cordeiro	Chemoinformatics in Drug Design. Artificial Neural Networks for Simultaneous Prediction of Anti-enterococci Activities and Toxicological Profiles.	IJCCI	2013	DBLP DOI BibTeX RDF
23	Benoit Gaüzère, Luc Brun, Didier Villemin	Two new graphs kernels in chemoinformatics.	Pattern Recognit. Lett.	2012	DBLP DOI BibTeX RDF
23	Ye Hu, Jürgen Bajorath	Freely available compound data sets and software tools for chemoinformatics and computational medicinal chemistry applications.	F1000Research	2012	DBLP DOI BibTeX RDF
23	Ramzi Nasr, Rares Vernica, Chen Li 0001, Pierre Baldi	Speeding Up Chemical Searches Using the Inverted Index: The Convergence of Chemoinformatics and Text Search Methods.	J. Chem. Inf. Model.	2012	DBLP DOI BibTeX RDF
23	Alexandre Varnek, Igor I. Baskin	Machine Learning Methods for Property Prediction in Chemoinformatics: Quo Vadis?	J. Chem. Inf. Model.	2012	DBLP DOI BibTeX RDF
23	Roberto Todeschini, Viviana Consonni, Hua Xiang, John D. Holliday, Paolo Massimo Buscema, Peter Willett 0002	Similarity Coefficients for Binary Chemoinformatics Data: Overview and Extended Comparison Using Simulated and Real Data Sets.	J. Chem. Inf. Model.	2012	DBLP DOI BibTeX RDF
23	Colin R. Groom	Chemoinformatics in drug development.	J. Cheminformatics	2012	DBLP DOI BibTeX RDF
23	Johannes Schwöbel, Bruno Bienfait, Johann Gasteiger, Thomas Kleinöder, Jörg Marusczyk, Oliver Sacher, Christof H. Schwab, Aleksey Tarkhov, Lothar Terfloth, Mark T. D. Cronin	Quantifying intrinsic chemical reactivity of molecular structural features for protein binding and reactive toxicity, using the MOSES chemoinformatics system.	J. Cheminformatics	2012	DBLP DOI BibTeX RDF
23	Benoit Gaüzère, Luc Brun, Didier Villemin, Myriam Brun	Graph kernels based on relevant patterns and cycle information for chemoinformatics.	ICPR	2012	DBLP BibTeX RDF
23	Benoit Gaüzère, Makoto Hasegawa, Luc Brun, Salvatore Tabbone	Implicit and Explicit Graph Embedding: Comparison of Both Approaches on Chemoinformatics Applications.	SSPR/SPR	2012	DBLP DOI BibTeX RDF
23	Maykel Cruz-Monteagudo, Fernanda Borges, M. Natália Dias Soeiro Cordeiro	Jointly Handling Potency and Toxicity of Antimicrobial Peptidomimetics by Simple Rules from Desirability Theory and Chemoinformatics.	J. Chem. Inf. Model.	2011	DBLP DOI BibTeX RDF
23	N. Yi Mok, Ruth Brenk	Mining the ChEMBL Database: An Efficient Chemoinformatics Workflow for Assembling an Ion Channel-Focused Screening Library.	J. Chem. Inf. Model.	2011	DBLP DOI BibTeX RDF
23	Aaron D. Sterling	Review of handbook of chemoinformatics algorithms by Faulon.	SIGACT News	2011	DBLP DOI BibTeX RDF
23	Frank Oellien, Uli Fechner, Thomas Engel 0004	German Conference on Chemoinformatics 2010 - organizers' notes.	J. Cheminformatics	2011	DBLP DOI BibTeX RDF
23	Matthias Rupp	Graph kernels for chemoinformatics - a critical discussion.	J. Cheminformatics	2011	DBLP DOI BibTeX RDF
23	Koji Tsuda	Graph Classification Methods in Chemoinformatics.	Handbook of Statistical Bioinformatics	2011	DBLP DOI BibTeX RDF
23	Eleanor J. Gardiner	Graph applications in chemoinformatics and structural bioinformatics.	Graph Data Management	2011	DBLP DOI BibTeX RDF
23	Benoit Gaüzère, Luc Brun, Didier Villemin	Two New Graph Kernels and Applications to Chemoinformatics.	GbRPR	2011	DBLP DOI BibTeX RDF
23	Maciej Haranczyk, Maciej Gutowski	Combinatorial-computational-chemoinformatics (C3) approach to finding and analyzing low-energy tautomers.	J. Comput. Aided Mol. Des.	2010	DBLP DOI BibTeX RDF
23	Milan Randic	Book Review of Molecular Descriptors for Chemoinformatics - Second, Revised and Enlarged Edition (Volume I: Alphabetical Listing; Volume II: Appendices, Bibliography).	J. Chem. Inf. Model.	2010	DBLP DOI BibTeX RDF
23	Martin Vogt 0001, Anne Mai Wassermann, Jürgen Bajorath	Application of Information - Theoretic Concepts in Chemoinformatics.	Inf.	2010	DBLP DOI BibTeX RDF
23	Frank Oellien, Uli Fechner, Thomas Engel 0004	5th German Conference on Chemoinformatics: 23. CIC-Workshop. November 8-10, 2009, Goslar, Germany.	J. Cheminformatics	2010	DBLP DOI BibTeX RDF
23	Hubert Kuhn, Stefan Neumann 0001, Christoph Steinbeck, Carsten Wittekindt, Achim Zielesny	Molecular fragments chemoinformatics.	J. Cheminformatics	2010	DBLP DOI BibTeX RDF
23	Peter Willett 0002	Similarity methods in chemoinformatics.	Annu. Rev. Inf. Sci. Technol.	2009	DBLP DOI BibTeX RDF
23	Joel Masciocchi, Gianfranco Frau, Marco Fanton, Mattia Sturlese, Matteo Floris, Luca Pireddu, Piergiorgio Palla, Fabian Cedrati, Patricia Rodriguez-Tomé, Stefano Moro	MMsINC: a large-scale chemoinformatics database.	Nucleic Acids Res.	2009	DBLP DOI BibTeX RDF
23	Taneja Shweta, Raheja Shipra, Kaur Savneet	Using Supervised Learning and Comparing General and ANTI-HIV Drug Databases Using Chemoinformatics.	PReMI	2009	DBLP DOI BibTeX RDF
23	Peter Willett 0002	A bibliometric analysis of the literature of chemoinformatics.	Aslib Proc.	2008	DBLP DOI BibTeX RDF
23	Huixiao Hong, Qian Xie, Weigong Ge, Feng Qian, Hong Fang, Leming Shi, Zhenqiang Su, Roger Perkins, Weida Tong	Mold2, Molecular Descriptors from 2D Structures for Chemoinformatics and Toxicoinformatics.	J. Chem. Inf. Model.	2008	DBLP DOI BibTeX RDF
23	Peter Willett 0002	From chemical documentation to chemoinformatics: 50 years of chemical information science.	J. Inf. Sci.	2008	DBLP DOI BibTeX RDF
23	Mukesh Doble, William Loging, James Malone, Vincent Shin-Mu Tseng (eds.)	International Conference on Bioinformatics, Computational Biology, Genomics and Chemoinformatics, BCBGC-08, Orlando, Florida, USA , July 7-10, 2008	BCBGC	2008	DBLP BibTeX RDF
23	Marco Fanton, Matteo Floris, Gianfranco Frau, Mattia Sturlese, Joel Masciocchi, Piergiorgio Palla, Fabian Cedrati, Patricia Rodriguez-Tomé, Stefano Moro	MMsINC®: A New Public Large-Scale Chemoinformatics Database System.	BIOTECHNO	2008	DBLP DOI BibTeX RDF
23	Jianghui Xiong, Chen Wang 0001, Bai Zhang, Yue Joseph Wang, Eric P. Hoffman, Robert Clarke, Jianhua Xuan	Inferring Condition-Specific miRNA-Gene Modules from miRNA and mRNA Profiling Data.	BCBGC	2008	DBLP BibTeX RDF
23	Himanshu Grover, Jonathan L. Lustgarten, Shyam Visweswaran, Vanathi Gopalakrishnan	Improving Peptide Identification via Validation with Intensity-based Modeling of Tandem Mass Spectra.	BCBGC	2008	DBLP BibTeX RDF
23	Fan Wu, Pei-Ran Sun, Bo-Han Wang	Using RFID to guard inpatient medication safety.	BCBGC	2008	DBLP BibTeX RDF
23	K. R. Seeja, Mohd. Afshar Alam, S. K. Jain	A Closed Frequent Itemset Mining Algorithm for Gene Expression Databases.	BCBGC	2008	DBLP BibTeX RDF
23	Debra J. Knisley, Jeff Knisley, Leonard Roberts	Biomolecular Invariants of Amino Acid Trees.	BCBGC	2008	DBLP BibTeX RDF
23	Jan Schröder, Manfred Schimmler, Heiko Schröder 0001, Karsten Tischer	BMA - Boolean Matrices as Model for Motif Kernels.	BCBGC	2008	DBLP BibTeX RDF
23	Bruno S. Andrade, Alex G. Taranto, Shaila C. S. Roessle, Aristóteles Góes-Neto, Mitchell A. Avery	Comparative Modeling of DNA and RNA Polymerases from Moniliophthora perniciosa Mitochondrial Plasmid.	BCBGC	2008	DBLP BibTeX RDF
23	Nidhi Arora, M. P. S. Bhatia 0001	Analysis of Cancer Genes using Bioinformatics Tools.	BCBGC	2008	DBLP BibTeX RDF
23	Zahra Mahoor, Mohammad Saraee, Mohammad Davarpanah Jazi	Improvement of Association-based Gene Mapping Accuracy by Selecting High Rank Features.	BCBGC	2008	DBLP BibTeX RDF
23	Meena K. Sakharkar, Kishore R. Sakharkar	Therapeutic targets and their drugs.	BCBGC	2008	DBLP BibTeX RDF
23	Klemen Spaninger, Rok Kosir, Tadeja Rezen, Natasa Debeljak, Martina Fink, Damjana Rozman	Comparative Promoter Analysis of model Circadian and Circadian Output Genes.	BCBGC	2008	DBLP BibTeX RDF
23	K. Neeraj, S. Naresh	Cockroach & Lizard from evolutionary point of view.	BCBGC	2008	DBLP BibTeX RDF
23	Viktoria Gontcharova, Eun Youn, Casey R. Richardson, Chuck Morton, Manoj Pratim Samanta, Qingjun Luo, Chris Rock	Feature Evaluation of the Support Vector Machine for micro-RNA Target Site Prediction in Arabidopsis thaliana.	BCBGC	2008	DBLP BibTeX RDF
23	Chen Wang 0001, Jianhua Xuan, Li Chen 0018, Eric P. Hoffman, Robert Clarke	Reliability Analysis of Transcriptional Regulatory Networks.	BCBGC	2008	DBLP BibTeX RDF
23	S. K. Ray, N. Latchumi, A. Yamini, K. Meera, S. Naresh, R. R. Chandrasekhar, S. Gayathri, Soumyarupa De, Gayatri Ankem	Mutation at 235th Nucleotide in Mutated Myc Gene Down-Regulates Over-Expression and Cancer Growth: A Computational Genomic Approach.	BCBGC	2008	DBLP BibTeX RDF
23	Hasan Ogul	Prediction of Disulfide Connectivity Patterns from Protein Sequence.	BCBGC	2008	DBLP BibTeX RDF
23	Yunmei Chen, Guifang Fu, Rongling Wu	Integration of Functional Mapping and Delay Differential Equations to Map the Genes that Regulate Circadian Rhythms.	BCBGC	2008	DBLP BibTeX RDF
23	Donna L. Beales	Helminths in the Treatment of Hereditary Angioedema: A Theoretical Model in Support of a Novel Therapeutic Option.	BCBGC	2008	DBLP BibTeX RDF
23	Sujata Roy, Ashoke Ranjan Thakur	Dynamic behaviour of water in the DNAProtein Interface of the Antennapedia homeodomain-DNA complex.	BCBGC	2008	DBLP BibTeX RDF
23	Ahmed Albatineh, Reza Razeghifard	Clustering Amino Acids Using Maximum Clusters Similarity.	BCBGC	2008	DBLP BibTeX RDF
23	Xiao Dong, Kevin E. Gilbert, Rajarshi Guha, Randy W. Heiland, Jungkee Kim, Marlon E. Pierce, Geoffrey Charles Fox, David J. Wild 0001	Web Service Infrastructure for Chemoinformatics.	J. Chem. Inf. Model.	2007	DBLP DOI BibTeX RDF
23	Pierre Baldi	Machine Learning Challenges in Chemoinformatics and Drug Screening and Design.	ICMLA	2007	DBLP DOI BibTeX RDF
23	Thashmee Karunaratne, Henrik Boström	Using Background Knowledge for Graph Based Learning: A Case Study in Chemoinformatics.	IMECS	2007	DBLP BibTeX RDF
23	Thomas Engel 0004	Basic Overview of Chemoinformatics.	J. Chem. Inf. Model.	2006	DBLP DOI BibTeX RDF
23	Edward O. Cannon, Andreas Bender 0002, David S. Palmer, John B. O. Mitchell	Chemoinformatics-Based Classification of Prohibited Substances Employed for Doping in Sport.	J. Chem. Inf. Model.	2006	DBLP DOI BibTeX RDF
23	Thomas Engel 0004	Johann Gasteiger - Germany's Pioneer in Chemoinformatics.	J. Chem. Inf. Model.	2006	DBLP DOI BibTeX RDF
23	William Lingran Chen	Chemoinformatics: Past, Present, and Future†.	J. Chem. Inf. Model.	2006	DBLP DOI BibTeX RDF
23	David J. Wild 0001, Gary Wiggins	Videoconferencing and Other Distance Education Techniques in Chemoinformatics Teaching and Research at Indiana University.	J. Chem. Inf. Model.	2006	DBLP DOI BibTeX RDF
23	Boris Hollas	An analysis of the redundancy of graph invariants used in chemoinformatics.	Discret. Appl. Math.	2006	DBLP DOI BibTeX RDF
23	Yazdan Mansourian	Chemoinformatics and the World Wide Web: An Interview with Professor Peter Willett.	Webology	2006	DBLP BibTeX RDF
23	José Luis López-Pérez, Roberto Therón, Esther del Olmo, David Díez, Miguel Vaquero, José Francisco Adserias	Application of Chemoinformatics to the Structural Elucidation of Natural Compounds.	IDEAL	2006	DBLP DOI BibTeX RDF	structural elucidation, 13C NMR spectral database, natural compounds
23	Svava Ósk Jónsdóttir, Flemming Steen Jørgensen, Søren Brunak	Prediction methods and databases within chemoinformatics: emphasis on drugs and drug candidates.	Bioinform.	2005	DBLP DOI BibTeX RDF
23	Jonathan H. Chen, Sanjay Joshua Swamidass, Yimeng Dou, Jocelyne Bruand, Pierre Baldi	ChemDB: a public database of small molecules and related chemoinformatics resources.	Bioinform.	2005	DBLP DOI BibTeX RDF
23	Hugo Kubinyi	Book Review: Andrew R. Leach and Valerie J. Gillet. An Introduction to Chemoinformatics.	J. Comput. Aided Mol. Des.	2003	DBLP DOI BibTeX RDF
23	Neal Bishop, Valerie J. Gillet, John D. Holliday, Peter Willett 0002	Chemoinformatics Research at the University of Sheffield: A History and Citation Analysis.	J. Inf. Sci.	2003	DBLP DOI BibTeX RDF
23	Jürgen Bajorath	Chemoinformatics methods for systematic comparison of molecules from natural and synthetic sources and design of hybrid libraries.	J. Comput. Aided Mol. Des.	2002	DBLP DOI BibTeX RDF
23	Muthukumarasamy Karthikeyan, Subramanian Krishnan	Chemoinformatics: a tool for modern drug discovery.	Int. J. Inf. Technol. Manag.	2002	DBLP DOI BibTeX RDF
23	Richard G. A. Bone, Michael A. Firth, Richard A. Sykes	SMILES Extensions for Pattern Matching and Molecular Transformations: Applications in Chemoinformatics.	J. Chem. Inf. Comput. Sci.	1999	DBLP DOI BibTeX RDF
21	Changjiu Jin, Sourav S. Bhowmick, Xiaokui Xiao, James Cheng, Byron Choi	GBLENDER: towards blending visual query formulation and query processing in graph databases.	SIGMOD Conference	2010	DBLP DOI BibTeX RDF	infrequent subgraphs, visual query formulation, prefetching, graph databases, frequent subgraphs, graph indexing
21	Tomoki Imada, Shunsuke Ota, Hiroshi Nagamochi, Tatsuya Akutsu	Enumerating Stereoisomers of Tree Structured Molecules Using Dynamic Programming.	ISAAC	2009	DBLP DOI BibTeX RDF
21	Bingjun Sun, Prasenjit Mitra, C. Lee Giles	Learning to rank graphs for online similar graph search.	CIKM	2009	DBLP DOI BibTeX RDF	similarity graph search, learn to rank, graph kernel
21	Christian Hübler, Hans-Peter Kriegel, Karsten M. Borgwardt, Zoubin Ghahramani	Metropolis Algorithms for Representative Subgraph Sampling.	ICDM	2008	DBLP DOI BibTeX RDF
21	Axel J. Soto, Rocío L. Cecchini, Gustavo E. Vazquez, Ignacio Ponzoni	A Wrapper-Based Feature Selection Method for ADMET Prediction Using Evolutionary Computing.	EvoBIO	2008	DBLP DOI BibTeX RDF	hydrophobicity, Genetic Algorithms, Feature Selection, QSAR
21	Dharmesh M. Maniyar, Ian T. Nabney	Visual data mining using principled projection algorithms and information visualization techniques.	KDD	2006	DBLP DOI BibTeX RDF	information visualization techniques, probabilistic projection algorithms, visual data mining
21	Edward O. Cannon, John B. O. Mitchell	Classifying the World Anti-Doping Agency's 2005 Prohibited List Using the Chemistry Development Kit Fingerprint.	CompLife	2006	DBLP DOI BibTeX RDF
21	Walter Cedeñto, Dimitris K. Agraflotis	Particle swarms for drug design.	Congress on Evolutionary Computation	2005	DBLP DOI BibTeX RDF
21	Sanjay Joshua Swamidass, Pierre Baldi	Statistical Distribution of Chemical Fingerprints.	WILF	2005	DBLP DOI BibTeX RDF
21	Abiola Oduguwa, Ashutosh Tiwari, Rajkumar Roy, Conrad Bessant	An Overview of Soft Computing Techniques Used in the Drug Discovery Process.	WSC	2004	DBLP DOI BibTeX RDF
21	Achim Kless, Tatjana Eitrich	Cytochrome P450 Classification of Drugs with Support Vector Machines Implementing the Nearest Point Algorithm.	KELSI	2004	DBLP DOI BibTeX RDF