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	621.	Ligand-based virtual screening interface between PyMOL and LiSiCA. [electronic resource] by Dilip, Athira Lešnik, Samo Štular, Tanja Janežič, Dušanka Konc, Janez Producer: 20160908 In: Journal of cheminformatics vol. 8 Online resources: Available from publisher's website Availability: No items available. Save to lists Add to cart (remove)
	622.	An activity canyon characterization of the pharmacological topography. [electronic resource] by Kulkarni, Varsha S Wild, David J Producer: 20160822 In: Journal of cheminformatics vol. 8 Online resources: Available from publisher's website Availability: No items available. Save to lists Add to cart (remove)
	623.	A fast topological analysis algorithm for large-scale similarity evaluations of ligands and binding pockets. [electronic resource] by ElGamacy, Mohammad Van Meervelt, Luc Publication details: Journal of cheminformatics In: Journal of cheminformatics vol. 7 Online resources: Available from publisher's website Availability: No items available. Save to lists Add to cart (remove)
	624.	ChemDes: an integrated web-based platform for molecular descriptor and fingerprint computation. [electronic resource] by Dong, Jie Cao, Dong-Sheng Miao, Hong-Yu Liu, Shao Deng, Bai-Chuan Yun, Yong-Huan Wang, Ning-Ning Lu, Ai-Ping Zeng, Wen-Bin Chen, Alex F Producer: 20151215 In: Journal of cheminformatics vol. 7 Online resources: Available from publisher's website Availability: No items available. Save to lists Add to cart (remove)
	625.	ADMET evaluation in drug discovery: 15. Accurate prediction of rat oral acute toxicity using relevance vector machine and consensus modeling. [electronic resource] by Lei, Tailong Li, Youyong Song, Yunlong Li, Dan Sun, Huiyong Hou, Tingjun Producer: 20160203 In: Journal of cheminformatics vol. 8 Online resources: Available from publisher's website Availability: No items available. Save to lists Add to cart (remove)
	626.	MetFrag relaunched: incorporating strategies beyond in silico fragmentation. [electronic resource] by Ruttkies, Christoph Schymanski, Emma L Wolf, Sebastian Hollender, Juliane Neumann, Steffen Producer: 20160202 In: Journal of cheminformatics vol. 8 Online resources: Available from publisher's website Availability: No items available. Save to lists Add to cart (remove)
	627.	Selectivity profiling of BCRP versus P-gp inhibition: from automated collection of polypharmacology data to multi-label learning. [electronic resource] by Montanari, Floriane Zdrazil, Barbara Digles, Daniela Ecker, Gerhard F Producer: 20160209 In: Journal of cheminformatics vol. 8 Online resources: Available from publisher's website Availability: No items available. Save to lists Add to cart (remove)
	628.	Target enhanced 2D similarity search by using explicit biological activity annotations and profiles. [electronic resource] by Yu, Xiang Geer, Lewis Y Han, Lianyi Bryant, Stephen H Producer: 20151120 In: Journal of cheminformatics vol. 7 Online resources: Available from publisher's website Availability: No items available. Save to lists Add to cart (remove)
	629.	BCL::Conf: small molecule conformational sampling using a knowledge based rotamer library. [electronic resource] by Kothiwale, Sandeepkumar Mendenhall, Jeffrey L Meiler, Jens Producer: 20151016 In: Journal of cheminformatics vol. 7 Online resources: Available from publisher's website Availability: No items available. Save to lists Add to cart (remove)
	630.	Impact of similarity threshold on the topology of molecular similarity networks and clustering outcomes. [electronic resource] by Zahoránszky-Kőhalmi, Gergely Bologa, Cristian G Oprea, Tudor I Producer: 20160331 In: Journal of cheminformatics vol. 8 Online resources: Available from publisher's website Availability: No items available. Save to lists Add to cart (remove)
	631.	PubChemRDF: towards the semantic annotation of PubChem compound and substance databases. [electronic resource] by Fu, Gang Batchelor, Colin Dumontier, Michel Hastings, Janna Willighagen, Egon Bolton, Evan Producer: 20150716 In: Journal of cheminformatics vol. 7 Online resources: Available from publisher's website Availability: No items available. Save to lists Add to cart (remove)
	632.	MINEs: open access databases of computationally predicted enzyme promiscuity products for untargeted metabolomics. [electronic resource] by Jeffryes, James G Colastani, Ricardo L Elbadawi-Sidhu, Mona Kind, Tobias Niehaus, Thomas D Broadbelt, Linda J Hanson, Andrew D Fiehn, Oliver Tyo, Keith E J Henry, Christopher S Producer: 20150831 In: Journal of cheminformatics vol. 7 Online resources: Available from publisher's website Availability: No items available. Save to lists Add to cart (remove)
	633.	Calculating an optimal box size for ligand docking and virtual screening against experimental and predicted binding pockets. [electronic resource] by Feinstein, Wei P Brylinski, Michal Producer: 20150617 In: Journal of cheminformatics vol. 7 Online resources: Available from publisher's website Availability: No items available. Save to lists Add to cart (remove)
	634.	A multi-label approach to target prediction taking ligand promiscuity into account. [electronic resource] by Afzal, Avid M Mussa, Hamse Y Turner, Richard E Bender, Andreas Glen, Robert C Producer: 20150611 In: Journal of cheminformatics vol. 7 Online resources: Available from publisher's website Availability: No items available. Save to lists Add to cart (remove)
	635.	Open Drug Discovery Toolkit (ODDT): a new open-source player in the drug discovery field. [electronic resource] by Wójcikowski, Maciej Zielenkiewicz, Piotr Siedlecki, Pawel Producer: 20150623 In: Journal of cheminformatics vol. 7 Online resources: Available from publisher's website Availability: No items available. Save to lists Add to cart (remove)
	636.	Metrabase: a cheminformatics and bioinformatics database for small molecule transporter data analysis and (Q)SAR modeling. [electronic resource] by Mak, Lora Marcus, David Howlett, Andrew Yarova, Galina Duchateau, Guus Klaffke, Werner Bender, Andreas Glen, Robert C Producer: 20150624 In: Journal of cheminformatics vol. 7 Online resources: Available from publisher's website Availability: No items available. Save to lists Add to cart (remove)
	637.	RRegrs: an R package for computer-aided model selection with multiple regression models. [electronic resource] by Tsiliki, Georgia Munteanu, Cristian R Seoane, Jose A Fernandez-Lozano, Carlos Sarimveis, Haralambos Willighagen, Egon L Producer: 20150918 In: Journal of cheminformatics vol. 7 Online resources: Available from publisher's website Availability: No items available. Save to lists Add to cart (remove)
	638.	Exploring non-linear distance metrics in the structure-activity space: QSAR models for human estrogen receptor. [electronic resource] by Balabin, Ilya A Judson, Richard S Publication details: Journal of cheminformatics Sep 2018 In: Journal of cheminformatics vol. 10 Online resources: Available from publisher's website Availability: No items available. Save to lists Add to cart (remove)
	639.	Improved understanding of aqueous solubility modeling through topological data analysis. [electronic resource] by Pirashvili, Mariam Steinberg, Lee Belchi Guillamon, Francisco Niranjan, Mahesan Frey, Jeremy G Brodzki, Jacek Publication details: Journal of cheminformatics Nov 2018 In: Journal of cheminformatics vol. 10 Online resources: Available from publisher's website Availability: No items available. Save to lists Add to cart (remove)
	640.	MER: a shell script and annotation server for minimal named entity recognition and linking. [electronic resource] by Couto, Francisco M Lamurias, Andre Publication details: Journal of cheminformatics Dec 2018 In: Journal of cheminformatics vol. 10 Online resources: Available from publisher's website Availability: No items available. Save to lists Add to cart (remove)

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