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	461.	Creation of a free, Internet-accessible database: the Multiple Target Ligand Database. [electronic resource] by Chen, Chao He, Yang Wu, Jianhui Zhou, Jinming Producer: 20150421 In: Journal of cheminformatics vol. 7 Online resources: Available from publisher's website Availability: No items available. Save to lists Add to cart (remove)
	462.	Target prediction utilising negative bioactivity data covering large chemical space. [electronic resource] by Mervin, Lewis H Afzal, Avid M Drakakis, Georgios Lewis, Richard Engkvist, Ola Bender, Andreas Producer: 20151027 In: Journal of cheminformatics vol. 7 Online resources: Available from publisher's website Availability: No items available. Save to lists Add to cart (remove)
	463.	Are phylogenetic trees suitable for chemogenomics analyses of bioactivity data sets: the importance of shared active compounds and choosing a suitable data embedding method, as exemplified on Kinases. [electronic resource] by Paricharak, Shardul Klenka, Tom Augustin, Martin Patel, Umesh A Bender, Andreas Producer: 20140124 In: Journal of cheminformatics vol. 5 Online resources: Available from publisher's website Availability: No items available. Save to lists Add to cart (remove)
	464.	The use of 2D fingerprint methods to support the assessment of structural similarity in orphan drug legislation. [electronic resource] by Franco, Pedro Porta, Nuria Holliday, John D Willett, Peter Producer: 20140214 In: Journal of cheminformatics vol. 6 Online resources: Available from publisher's website Availability: No items available. Save to lists Add to cart (remove)
	465.	Benchmarking of protein descriptor sets in proteochemometric modeling (part 1): comparative study of 13 amino acid descriptor sets. [electronic resource] by van Westen, Gerard Jp Swier, Remco F Wegner, Jörg K Ijzerman, Adriaan P van Vlijmen, Herman Wt Bender, Andreas Producer: 20131115 In: Journal of cheminformatics vol. 5 Online resources: Available from publisher's website Availability: No items available. Save to lists Add to cart (remove)
	466.	Cross-validation pitfalls when selecting and assessing regression and classification models. [electronic resource] by Krstajic, Damjan Buturovic, Ljubomir J Leahy, David E Thomas, Simon Producer: 20140417 In: Journal of cheminformatics vol. 6 Online resources: Available from publisher's website Availability: No items available. Save to lists Add to cart (remove)
	467.	Computational pharmaceutical materials science. [electronic resource] by van de Streek, Jacco Publication details: Journal of cheminformatics Mar 2014 In: Journal of cheminformatics vol. 6 Online resources: Available from publisher's website Availability: No items available. Save to lists Add to cart (remove)
	468.	An automatic system for the simultaneous translation of lectures. [electronic resource] by Stüker, Sebastian Publication details: Journal of cheminformatics Mar 2014 In: Journal of cheminformatics vol. 6 Online resources: Available from publisher's website Availability: No items available. Save to lists Add to cart (remove)
	469.	Entropy in specificity and thermodynamics of binding. [electronic resource] by Liedl, Klaus R Publication details: Journal of cheminformatics Mar 2014 In: Journal of cheminformatics vol. 6 Online resources: Available from publisher's website Availability: No items available. Save to lists Add to cart (remove)
	470.	TCMSP: a database of systems pharmacology for drug discovery from herbal medicines. [electronic resource] by Ru, Jinlong Li, Peng Wang, Jinan Zhou, Wei Li, Bohui Huang, Chao Li, Pidong Guo, Zihu Tao, Weiyang Yang, Yinfeng Xu, Xue Li, Yan Wang, Yonghua Yang, Ling Producer: 20140520 In: Journal of cheminformatics vol. 6 Online resources: Available from publisher's website Availability: No items available. Save to lists Add to cart (remove)
	471.	Uniting cheminformatics and chemical theory to predict the intrinsic aqueous solubility of crystalline druglike molecules. [electronic resource] by McDonagh, James L Nath, Neetika De Ferrari, Luna van Mourik, Tanja Mitchell, John B O Producer: 20141124 In: Journal of chemical information and modeling vol. 54 Online resources: Available from publisher's website Availability: No items available. Save to lists Add to cart (remove)
	472.	Estimation of diffusion coefficients from voltammetric signals by support vector and gaussian process regression. [electronic resource] by Bogdan, Martin Brugger, Dominik Rosenstiel, Wolfgang Speiser, Bernd Producer: 20140702 In: Journal of cheminformatics vol. 6 Online resources: Available from publisher's website Availability: No items available. Save to lists Add to cart (remove)
	473.	A new method for the comparison of 1H NMR predictors based on tree-similarity of spectra. [electronic resource] by Castillo, Andrés M Bernal, Andrés Patiny, Luc Wist, Julien Producer: 20140408 In: Journal of cheminformatics vol. 6 Online resources: Available from publisher's website Availability: No items available. Save to lists Add to cart (remove)
	474.	Programmatic conversion of crystal structures into 3D printable files using Jmol. [electronic resource] by Scalfani, Vincent F Williams, Antony J Tkachenko, Valery Karapetyan, Karen Pshenichnov, Alexey Hanson, Robert M Liddie, Jahred M Bara, Jason E Publication details: Journal of cheminformatics 2016 In: Journal of cheminformatics vol. 8 Online resources: Available from publisher's website Availability: No items available. Save to lists Add to cart (remove)
	475.	Database fingerprint (DFP): an approach to represent molecular databases. [electronic resource] by Fernández-de Gortari, Eli García-Jacas, César R Martinez-Mayorga, Karina Medina-Franco, José L Publication details: Journal of cheminformatics 2017 In: Journal of cheminformatics vol. 9 Online resources: Available from publisher's website Availability: No items available. Save to lists Add to cart (remove)
	476.	Mapping and classifying molecules from a high-throughput structural database. [electronic resource] by De, Sandip Musil, Felix Ingram, Teresa Baldauf, Carsten Ceriotti, Michele Publication details: Journal of cheminformatics 2017 In: Journal of cheminformatics vol. 9 Online resources: Available from publisher's website Availability: No items available. Save to lists Add to cart (remove)
	477.	A metadata-driven approach to data repository design. [electronic resource] by Harvey, Matthew J McLean, Andrew Rzepa, Henry S Publication details: Journal of cheminformatics 2017 In: Journal of cheminformatics vol. 9 Online resources: Available from publisher's website Availability: No items available. Save to lists Add to cart (remove)
	478.	Multi-level meta-workflows: new concept for regularly occurring tasks in quantum chemistry. [electronic resource] by Arshad, Junaid Hoffmann, Alexander Gesing, Sandra Grunzke, Richard Krüger, Jens Kiss, Tamas Herres-Pawlis, Sonja Terstyanszky, Gabor Publication details: Journal of cheminformatics 2016 In: Journal of cheminformatics vol. 8 Online resources: Available from publisher's website Availability: No items available. Save to lists Add to cart (remove)
	479.	An ensemble model of QSAR tools for regulatory risk assessment. [electronic resource] by Pradeep, Prachi Povinelli, Richard J White, Shannon Merrill, Stephen J Publication details: Journal of cheminformatics 2016 In: Journal of cheminformatics vol. 8 Online resources: Available from publisher's website Availability: No items available. Save to lists Add to cart (remove)
	480.	Evolution of DFT studies in view of a scientometric perspective. [electronic resource] by Haunschild, Robin Barth, Andreas Marx, Werner Publication details: Journal of cheminformatics 2016 In: Journal of cheminformatics vol. 8 Online resources: Available from publisher's website Availability: No items available. Save to lists Add to cart (remove)

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