02219nas a2200157   4500008004100000022001400041245009300055210006900148260007100217300001200288490000700300520157600307100003301883700002001916856012501936       2005                        eng d  a1549-959600aEncoding and decoding graphical chemical structures as two-dimensional (PDF417) barcodes0 aEncoding and decoding graphical chemical structures as twodimens  a1155 16TH ST, NW, WASHINGTON, DC 20036 USAbAMER CHEMICAL SOCcMAY  a572-5800 v453 a<p>A wide range of molecular representations exist today, ranging from human-readable structural diagrams over line notations such as Wiswesser Line Notation (WLN) and SMILES to several dozen computer-readable file formats. Still, to encode molecular structures in a computer-readable way for inputting structures in computer systems those formats are not the method of choice since they are not easily and faultlessly readable via optical recognition. In the present study a two-dimensional (PDF417) barcode representation of molecular structures in SMILES format is explored that enables the user to read and input molecular structures into computer systems in a fully automated fashion. A Lempel-Ziv-Welch (LZW) based compressed version of SMILES is suggested for cases where the size of the structure exceeds the storage capacity of PDF417 barcodes. Alternatively, the compact ACS format may be employed as a structural representation. The input via barcodes is fast, practically error free due to the 2D barcodes used which employ error correction and fully automatic. A Web application interface is developed which is able to interpret these barcodes and export them as optimized 3D chemical structures. Applications of this representation range from keeping automated storage systems to Web-based tracking systems of molecular samples. The National Chemical Laboratory, Pune, employs 2D barcode encoded structures for in-house repository management, where barcodes can also be used for querying the database for similar or substructures of the query structure.</p>1 aKarthikeyan, Muthukumarasamy1 aBender, Andreas  uhttps://library.ncl.res.in/content/encoding-and-decoding-graphical-chemical-structures-two-dimensional-pdf417-barcodes-002832nas a2200169   4500008004100000022001400041245010500055210006900160260007100229300001200300490000700312520214500319100003302464700001702497700002002514856012802534       2005                        eng d  a1549-959600aGeneral melting point prediction based on a diverse compound data set and artificial neural networks0 aGeneral melting point prediction based on a diverse compound dat  a1155 16TH ST, NW, WASHINGTON, DC 20036 USAbAMER CHEMICAL SOCcMAY  a581-5900 v453 a<p>We report the development of a robust and general model for the prediction of melting points. It is based on a diverse data set of 4173 compounds and employs a large number of 2D and 3D descriptors to capture molecular physicochemical and other graph-based properties. Dimensionality reduction is performed by principal component analysis, while a fully connected feed-forward back-propagation artificial neural network is employed for model generation. The melting point is a fundamental physicochemical property of a molecule that is controlled by both single-molecule properties and intermolecular interactions due to packing in the solid state. Thus, it is difficult to predict, and previously only melting point models for clearly defined and smaller compound sets have been developed. Here we derive the first general model that covers a comparatively large and relevant part of organic chemical space. The final model is based on 2D descriptors, which are found to contain more relevant information than the 3D descriptors calculated. Internal random validation of the model achieves a correlation coefficient of R-2 = 0.661 with an average absolute error of 37.6 degrees C. The model is internally consistent with a correlation coefficient of the test set of Q(2) = 0.658 (average absolute error 38.2 degrees C) and a correlation coefficient of the internal validation set of Q(2) = 0.645 (average absolute error 39.8 degrees C). Additional validation was performed on an external drug data set consisting of 277 compounds. On this external data set a correlation coefficient of Q(2) = 0.662 (average absolute error 32.6 degrees C) was achieved, showing ability of the model to generalize. Compared to an earlier model for the prediction of melting points of druglike compounds our model exhibits slightly improved performance, despite the much larger chemical space covered. The remaining model error is due to molecular properties that are not captured using single-molecule based descriptors, namely both inter- and intramolecular interactions and crystal packing, for which examples of and reasons for outliers are given.</p>1 aKarthikeyan, Muthukumarasamy1 aGlen, R., C.1 aBender, Andreas  uhttps://library.ncl.res.in/content/general-melting-point-prediction-based-diverse-compound-data-set-and-artificial-neural-001570nas a2200229   4500008004100000022001400041245009500055210006900150260009100219300001200310490000700322520072500329653001601054653001201070653002601082653002301108100003301131700001701164700001901181700002001200856012001220       2006                        eng d  a0887-062400aHarvesting chemical information from the Internet using a distributed approach: chemxtreme0 aHarvesting chemical information from the Internet using a distri  a1155 16TH ST, NW, WASHINGTON, DC 20036 USAbASC, CINF; CSA Trust; CSJ; GDCh; KNCVcMAR  a452-4610 v463 a<p>{The Internet is a comprehensive resource of chemical information which is at the same time largely unstructured. It provides a wealth of scientific information such as experimental data and requires a suitable automated data mining and analysis tool for its meaningful exploration. The Java based software presented here, ChemXtreme, is developed for harvesting chemical information from the Internet employing the Google API in combination with a distributed client/server text analysis architecture based on JavaRMI. It represents the first and until now the only toolkit for automated structured data retrieval from the Internet which is itself open source. ChemXtreme employs the ``search the search engine''</p>10acalcination10aclinker10aone-dimensional model10arotary cement kiln1 aKarthikeyan, Muthukumarasamy1 aKrishnan, S.1 aPandey, A., K.1 aBender, Andreas  uhttps://library.ncl.res.in/content/harvesting-chemical-information-internet-using-distributed-approach-chemxtreme-102240nas a2200193   4500008004100000022001400041245016000055210006900215260007100284300001200355490000700367520142600374100003301800700001701833700002401850700002001874700002301894856012901917       2008                        eng d  a1549-959600aDistributed chemical computing using chemstar: an open source java remote method invocation architecture applied to large scale molecular data from pubchem0 aDistributed chemical computing using chemstar an open source jav  a1155 16TH ST, NW, WASHINGTON, DC 20036 USAbAMER CHEMICAL SOCcAPR  a691-7030 v483 a<p>present the application of a Java remote method invocation (RMI) based open source architecture to distributed chemical computing. This architecture was previously employed for distributed data harvesting of chemical information from the Internet via the Google application programming interface (API; ChemXtreme). Due to its open source character and its flexibility, the underlying server/client framework can be quickly adopted to virtually every computational task that can be parallelized. Here, we present the server/client communication framework as well as an application to distributed computing of chemical properties on a large scale (currently the size of PubChem; about 18 million compounds), using both the Marvin toolkit as well as the open source JOELib package. As an application, for this set of compounds, the agreement of log P and TPSA between the packages was compared. Outliers were found to be mostly non-druglike compounds and differences could usually be explained by differences in the underlying algorithms. ChemStar is the first open source distributed chemical computing environment built on Java RMI, which is also easily adaptable to user demands due to its ``plug-in architecture''. The complete source codes as well as calculated properties along with links to PubChem resources are available on the Internet via a graphical user interface at http://moltable.nel.res.in/chemstar/.</p>1 aKarthikeyan, Muthukumarasamy1 aKrishnan, S.1 aPandey, Anil, Kumar1 aBender, Andreas1 aTropsha, Alexander  uhttps://library.ncl.res.in/content/distributed-chemical-computing-using-chemstar-open-source-java-remote-method-invocation-0