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ORCIDJournal of Cheminformatics, Volume 4
Volume 4, 2012
- Kartik Tallapragada, Joseph Chewning, David Kombo, Beverly Ludwick:
Making SharePoint® Chemically Aware™. 1 - Robert Lowe, Hamse Y. Mussa, Florian Nigsch
, Robert C. Glen, John B. O. Mitchell:
Predicting the mechanism of phospholipidosis. 2 - Kevin Lawson, Jonty Lawson:
LICSS - a chemical spreadsheet in microsoft excel. 3 - Narender Singh, Hongmao Sun, Sidhartha Chaudhury, Mohamed AbdulHameed, Anders Wallqvist, Gregory J. Tawa:
A physicochemical descriptor-based scoring scheme for effective and rapid filtering of kinase-like chemical space. 4 - Arvin Moser, Mikhail E. Elyashberg, Antony J. Williams, Kirill A. Blinov, Joseph C. DiMartino:
Blind trials of computer-assisted structure elucidation software. 5 - Bin Chen, Ying Ding, David J. Wild:
Improving integrative searching of systems chemical biology data using semantic annotation. 6 - Martin Gütlein, Andreas Karwath, Stefan Kramer:
CheS-Mapper - Chemical Space Mapping and Visualization in 3D. 7 - Janna Hastings, Despoina Magka, Colin R. Batchelor, Lian Duan, Robert Stevens, Marcus Ennis, Christoph Steinbeck:
Structure-based classification and ontology in chemistry. 8 - C. Paul Morrey, Yehoshua Perl, Michael Halper, Ling Chen, Huanying Gu:
A chemical specialty semantic network for the Unified Medical Language System. 9 - Abhik Seal, Anurag Passi, U. C. Abdul Jaleel, David J. Wild, et al.:
In-silico Predictive Mutagenicity Model Generation Using Supervised Learning Approaches. 10 - Elyette Martin, Aurélien Monge, Jacques-Antoine Duret, Federico Gualandi, Manuel C. Peitsch, Pavel Pospisil:
Building an R&D chemical registration system. 11 - Peter Ertl, Bernhard Rohde:
The Molecule Cloud - compact visualization of large collections of molecules. 12 - Hans-Christian Ehrlich, Matthias Rarey:
Systematic benchmark of substructure search in molecular graphs - From Ullmann to VF2. 13 - Peter Murray-Rust, Henry S. Rzepa:
Semantic physical science. 14 - Weerapong Phadungsukanan, Markus Kraft, Joe Townsend, Peter Murray-Rust:
The semantics of Chemical Markup Language (CML) for computational chemistry: CompChem. 15 - Salma Jamal, Vinita Periwal, Vinod Scaria, et al.:
Computational analysis and predictive modeling of small molecule modulators of microRNA. 16 - Marcus D. Hanwell, Donald Ephraim Curtis, David C. Lonie, Tim Vandermeersch, Eva Zurek, Geoffrey R. Hutchison:
Avogadro: An advanced semantic chemical editor, visualization, and analysis platform. 17 - Raed Khashan:
FragVLib a free database mining software for generating "Fragment-based Virtual Library" using pocket similarity search of ligand-receptor complexes. 18 - Brian McMahon:
Applied and implied semantics in crystallographic publishing. 19 - Vincent Le Guilloux, Alban Arrault, Lionel Colliandre, Stéphane Bourg, Philippe Vayer, Luc Morin-Allory:
Mining Chemical Libraries with "Screening Assistant 2". 20 - Julio E. Peironcely, Miguel Rojas-Chertó, Davide Fichera, Theo H. Reijmers, Leon Coulier, Jean-Loup Faulon, Thomas Hankemeier:
OMG: open molecule generator. 21 - Noel M. O'Boyle:
Towards a Universal SMILES representation - A standard method to generate canonical SMILES based on the InChI. 22 - Manish Sud, Eoin Fahy, Shankar Subramaniam:
Template-based combinatorial enumeration of virtual compound libraries for lipids. 23 - Eric K. Brefo-Mensah, Michael Palmer:
mol2chemfig, a tool for rendering chemical structures from molfile or SMILES format to LATEX code. 24 - Gregory K. Pierens, Steven Brossi, Zhengyi Yang, David C. Reutens, Viktor Vegh:
HSQC spectral based similarity matching of compounds using nearest neighbours and a fast discrete genetic algorithm. 25 - Qian Zhang, Wei Zhang, Youyong Li, Junmei Wang, Liling Zhang, Tingjun Hou:
A rule-based algorithm for automatic bond type perception. 26 - Adrian Schreyer, Tom L. Blundell:
USRCAT: real-time ultrafast shape recognition with pharmacophoric constraints. 27 - Sunghwan Kim, Evan Bolton, Stephen H. Bryant:
Effects of multiple conformers per compound upon 3-D similarity search and bioassay data analysis. 28 - Pulan Yu, David J. Wild:
Fast rule-based bioactivity prediction using associative classification mining. 29 - Mingyun Shen, Sheng Tian, Youyong Li, Qian Li, Xiaojie Xu, Junmei Wang, Tingjun Hou:
Drug-likeness analysis of traditional Chinese medicines: 1. property distributions of drug-like compounds, non-drug-like compounds and natural compounds from traditional Chinese medicines. 31 - Melvin J. Yu:
Simulating the drug discovery pipeline: a Monte Carlo approach. 32 - Antony J. Williams:
InChI: connecting and navigating chemistry. 33 - Steven M. Bachrach:
InChI: a user's perspective. 34 - Saber A. Akhondi, Jan A. Kors, Sorel Muresan:
Consistency of systematic chemical identifiers within and between small-molecule databases. 35 - Alexandru T. Balaban:
Review of "Statistical Modelling of Molecular Descriptors in QSAR/QSPR" by Matthias Dehmer, Kurt Varmuza, and Danail Bonchev. 36 - Faisal Saeed, Naomie Salim, Ammar Abdo:
Voting-based consensus clustering for combining multiple clusterings of chemical structures. 37 - Stefan Höck, Rainer Riedl:
chemf: A purely functional chemistry toolkit. 38 - Igor V. Pletnev, Andrey Erin, Alan McNaught, Kirill A. Blinov, Dmitrii Tchekhovskoi, Stephen R. Heller:
InChIKey collision resistance: an experimental testing. 39 - Claudia Bobach, Timo Böhme, Ulf Laube, Anett Püschel, Lutz Weber:
Automated compound classification using a chemical ontology. 40
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