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	801.	Toward a benchmarking data set able to evaluate ligand- and structure-based virtual screening using public HTS data. [electronic resource] by Lindh, Martin Svensson, Fredrik Schaal, Wesley Zhang, Jin Sköld, Christian Brandt, Peter Karlén, Anders Producer: 20160229 In: Journal of chemical information and modeling vol. 55 Online resources: Available from publisher's website Availability: No items available. Save to lists Add to cart (remove)
	802.	Salting-out thin-layer chromatography and computational analysis of some oral hypoglycemic drugs. [electronic resource] by Mohamed, Abdel Maaboud Ismail Mohamed, Fardous Abdel-Fattah Ahmed, Sameh Abdel-Raouf Aboraia, Ahmed Safwat Mohamed, Yahya Abduh Salim Producer: 20150219 In: Biomedical chromatography : BMC vol. 28 Online resources: Available from publisher's website Availability: No items available. Save to lists Add to cart (remove)
	803.	Identification of small molecules using accurate mass MS/MS search. [electronic resource] by Kind, Tobias Tsugawa, Hiroshi Cajka, Tomas Ma, Yan Lai, Zijuan Mehta, Sajjan S Wohlgemuth, Gert Barupal, Dinesh Kumar Showalter, Megan R Arita, Masanori Fiehn, Oliver Producer: 20190607 In: Mass spectrometry reviews vol. 37 Online resources: Available from publisher's website Availability: No items available. Save to lists Add to cart (remove)
	804.	PTML Combinatorial Model of ChEMBL Compounds Assays for Multiple Types of Cancer. [electronic resource] by Bediaga, Harbil Arrasate, Sonia González-Díaz, Humbert Producer: 20190807 In: ACS combinatorial science vol. 20 Online resources: Available from publisher's website Availability: No items available. Save to lists Add to cart (remove)
	805.	Challenges and approaches in the discovery of human immunodeficiency virus type-1 non-nucleoside reverse transcriptase inhibitors. [electronic resource] by Battini, Leandro Bollini, Mariela Producer: 20200626 In: Medicinal research reviews vol. 39 Online resources: Available from publisher's website Availability: No items available. Save to lists Add to cart (remove)
	806.	How To Improve the Dosing of Chemicals in High-Throughput [electronic resource] by Fischer, Fabian C Henneberger, Luise Schlichting, Rita Escher, Beate I Producer: 20201001 In: Chemical research in toxicology vol. 32 Online resources: Available from publisher's website Availability: No items available. Save to lists Add to cart (remove)
	807.	Development of Ligand-based Big Data Deep Neural Network Models for Virtual Screening of Large Compound Libraries. [electronic resource] by Xiao, Tao Qi, Xingxing Chen, Yuzong Jiang, Yuyang Producer: 20190411 In: Molecular informatics vol. 37 Online resources: Available from publisher's website Availability: No items available. Save to lists Add to cart (remove)
	808.	Influence of Na+ and Mg2+ ions on RNA structures studied with molecular dynamics simulations. [electronic resource] by Fischer, Nina M Polêto, Marcelo D Steuer, Jakob van der Spoel, David Producer: 20190806 In: Nucleic acids research vol. 46 Online resources: Available from publisher's website Availability: No items available. Save to lists Add to cart (remove)
	809.	How accurate are physical property estimation programs for organosilicon compounds? [electronic resource] by Boethling, Robert Meylan, William Producer: 20131230 In: Environmental toxicology and chemistry vol. 32 Online resources: Available from publisher's website Availability: No items available. Save to lists Add to cart (remove)
	810.	The European Bioinformatics Institute's data resources 2014. [electronic resource] by Brooksbank, Catherine Bergman, Mary Todd Apweiler, Rolf Birney, Ewan Thornton, Janet Producer: 20140317 In: Nucleic acids research vol. 42 Online resources: Available from publisher's website Availability: No items available. Save to lists Add to cart (remove)
	811.	Evaluation of QSAR models for predicting the partition coefficient (log P) of chemicals under the REACH regulation. [electronic resource] by Cappelli, Claudia Ileana Benfenati, Emilio Cester, Josep Producer: 20160229 In: Environmental research vol. 143 Online resources: Available from publisher's website Availability: No items available. Save to lists Add to cart (remove)
	812.	Mechanism-based discovery of novel substrates of haloalkane dehalogenases using in silico screening. [electronic resource] by Daniel, Lukas Buryska, Tomas Prokop, Zbynek Damborsky, Jiri Brezovsky, Jan Producer: 20151019 In: Journal of chemical information and modeling vol. 55 Online resources: Available from publisher's website Availability: No items available. Save to lists Add to cart (remove)
	813.	Small molecule annotation for the Protein Data Bank. [electronic resource] by Sen, Sanchayita Young, Jasmine Berrisford, John M Chen, Minyu Conroy, Matthew J Dutta, Shuchismita Di Costanzo, Luigi Gao, Guanghua Ghosh, Sutapa Hudson, Brian P Igarashi, Reiko Kengaku, Yumiko Liang, Yuhe Peisach, Ezra Persikova, Irina Mukhopadhyay, Abhik Narayanan, Buvaneswari Coimbatore Sahni, Gaurav Sato, Junko Sekharan, Monica Shao, Chenghua Tan, Lihua Zhuravleva, Marina A Producer: 20150714 In: Database : the journal of biological databases and curation vol. 2014 Online resources: Available from publisher's website Availability: No items available. Save to lists Add to cart (remove)
	814.	DesMol2, an Effective Tool for the Construction of Molecular Libraries and Its Application to QSAR Using Molecular Topology. [electronic resource] by García-Pereira, Inma Zanni, Riccardo Galvez-Llompart, Maria Galvez, Jorge García-Domenech, Ramón Producer: 20200102 In: Molecules (Basel, Switzerland) vol. 24 Online resources: Available from publisher's website Availability: No items available. Save to lists Add to cart (remove)
	815.	Evaluation of an Artificial Neural Network Retention Index Model for Chemical Structure Identification in Nontargeted Metabolomics. [electronic resource] by Samaraweera, Milinda A Hall, L Mark Hill, Dennis W Grant, David F Producer: 20190508 In: Analytical chemistry vol. 90 Online resources: Available from publisher's website Availability: No items available. Save to lists Add to cart (remove)
	816.	Predicting potent compounds via model-based global optimization. [electronic resource] by Ahmadi, Mohsen Vogt, Martin Iyer, Preeti Bajorath, Jürgen Fröhlich, Holger Producer: 20140929 In: Journal of chemical information and modeling vol. 53 Online resources: Available from publisher's website Availability: No items available. Save to lists Add to cart (remove)
	817.	KNApSAcK-3D: a three-dimensional structure database of plant metabolites. [electronic resource] by Nakamura, Kensuke Shimura, Naoki Otabe, Yuuki Hirai-Morita, Aki Nakamura, Yukiko Ono, Naoaki Ul-Amin, Md Altaf Kanaya, Shigehiko Producer: 20130809 In: Plant & cell physiology vol. 54 Online resources: Available from publisher's website Availability: No items available. Save to lists Add to cart (remove)
	818.	Large-scale identification of potential drug targets based on the topological features of human protein-protein interaction network. [electronic resource] by Li, Zhan-Chao Zhong, Wen-Qian Liu, Zhi-Qing Huang, Meng-Hua Xie, Yun Dai, Zong Zou, Xiao-Yong Producer: 20151209 In: Analytica chimica acta vol. 871 Online resources: Available from publisher's website Availability: No items available. Save to lists Add to cart (remove)
	819.	Molecular docking simulations provide insights in the substrate binding sites and possible substrates of the ABCC6 transporter. [electronic resource] by Hosen, Mohammad Jakir Zubaer, Abdullah Thapa, Simrika Khadka, Bijendra De Paepe, Anne Vanakker, Olivier M Producer: 20150416 In: PloS one vol. 9 Online resources: Available from publisher's website Availability: No items available. Save to lists Add to cart (remove)
	820.	Interactive design of generic chemical patterns. [electronic resource] by Schomburg, Karen T Wetzer, Lars Rarey, Matthias Producer: 20131210 In: Drug discovery today vol. 18 Online resources: Available from publisher's website Availability: No items available. Save to lists Add to cart (remove)

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