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	661.	Multi-channel PINN: investigating scalable and transferable neural networks for drug discovery. [electronic resource] by Lee, Munhwan Kim, Hyeyeon Joe, Hyunwhan Kim, Hong-Gee Publication details: Journal of cheminformatics Jul 2019 In: Journal of cheminformatics vol. 11 Online resources: Available from publisher's website Availability: No items available. Save to lists Add to cart (remove)
	662.	CGRtools: Python Library for Molecule, Reaction, and Condensed Graph of Reaction Processing. [electronic resource] by Nugmanov, Ramil I Mukhametgaleev, Ravil N Akhmetshin, Tagir Gimadiev, Timur R Afonina, Valentina A Madzhidov, Timur I Varnek, Alexandre Producer: 20200813 In: Journal of chemical information and modeling vol. 59 Online resources: Available from publisher's website Availability: No items available. Save to lists Add to cart (remove)
	663.	Using SMILES strings for the description of chemical connectivity in the Crystallography Open Database. [electronic resource] by Quirós, Miguel Gražulis, Saulius Girdzijauskaitė, Saulė Merkys, Andrius Vaitkus, Antanas Publication details: Journal of cheminformatics May 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)
	664.	Jdpd: an open java simulation kernel for molecular fragment dissipative particle dynamics. [electronic resource] by van den Broek, Karina Kuhn, Hubert Zielesny, Achim Publication details: Journal of cheminformatics May 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)
	665.	Effect of missing data on multitask prediction methods. [electronic resource] by de la Vega de León, Antonio Chen, Beining Gillet, Valerie J Publication details: Journal of cheminformatics May 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)
	666.	Key features and updates for origin 2018. [electronic resource] by Moberly, James G Bernards, Matthew T Waynant, Kristopher V Publication details: Journal of cheminformatics Feb 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)
	667.	ADMETlab: a platform for systematic ADMET evaluation based on a comprehensively collected ADMET database. [electronic resource] by Dong, Jie Wang, Ning-Ning Yao, Zhi-Jiang Zhang, Lin Cheng, Yan Ouyang, Defang Lu, Ai-Ping Cao, Dong-Sheng Publication details: Journal of cheminformatics Jun 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)
	668.	The Chemistry Development Kit (CDK) v2.0: atom typing, depiction, molecular formulas, and substructure searching. [electronic resource] by Willighagen, Egon L Mayfield, John W Alvarsson, Jonathan Berg, Arvid Carlsson, Lars Jeliazkova, Nina Kuhn, Stefan Pluskal, Tomáš Rojas-Chertó, Miquel Spjuth, Ola Torrance, Gilleain Evelo, Chris T Guha, Rajarshi Steinbeck, Christoph Publication details: Journal of cheminformatics Jun 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)
	669.	Critical Assessment of Small Molecule Identification 2016: automated methods. [electronic resource] by Schymanski, Emma L Ruttkies, Christoph Krauss, Martin Brouard, Céline Kind, Tobias Dührkop, Kai Allen, Felicity Vaniya, Arpana Verdegem, Dries Böcker, Sebastian Rousu, Juho Shen, Huibin Tsugawa, Hiroshi Sajed, Tanvir Fiehn, Oliver Ghesquière, Bart Neumann, Steffen Publication details: Journal of cheminformatics Mar 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)
	670.	Molecular de-novo design through deep reinforcement learning. [electronic resource] by Olivecrona, Marcus Blaschke, Thomas Engkvist, Ola Chen, Hongming Publication details: Journal of cheminformatics Sep 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)
	671.	Computational methods using weighed-extreme learning machine to predict protein self-interactions with protein evolutionary information. [electronic resource] by An, Ji-Yong Zhang, Lei Zhou, Yong Zhao, Yu-Jun Wang, Da-Fu Publication details: Journal of cheminformatics Aug 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)
	672.	Comparative analysis of chemical similarity methods for modular natural products with a hypothetical structure enumeration algorithm. [electronic resource] by Skinnider, Michael A Dejong, Chris A Franczak, Brian C McNicholas, Paul D Magarvey, Nathan A Publication details: Journal of cheminformatics Aug 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)
	673.	Efficiency of different measures for defining the applicability domain of classification models. [electronic resource] by Klingspohn, Waldemar Mathea, Miriam Ter Laak, Antonius Heinrich, Nikolaus Baumann, Knut Publication details: Journal of cheminformatics Aug 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)
	674.	An efficient computer-aided structural elucidation strategy for mixtures using an iterative dynamic programming algorithm. [electronic resource] by Su, Bo-Han Shen, Meng-Yu Harn, Yeu-Chern Wang, San-Yuan Schurz, Alioune Lin, Chieh Lin, Olivia A Tseng, Yufeng J Publication details: Journal of cheminformatics Nov 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)
	675.	HawkRank: a new scoring function for protein-protein docking based on weighted energy terms. [electronic resource] by Feng, Ting Chen, Fu Kang, Yu Sun, Huiyong Liu, Hui Li, Dan Zhu, Feng Hou, Tingjun Publication details: Journal of cheminformatics Dec 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)
	676.	Leveraging heterogeneous data from GHS toxicity annotations, molecular and protein target descriptors and Tox21 assay readouts to predict and rationalise acute toxicity. [electronic resource] by Allen, Chad H G Mervin, Lewis H Mahmoud, Samar Y Bender, Andreas Publication details: Journal of cheminformatics May 2019 In: Journal of cheminformatics vol. 11 Online resources: Available from publisher's website Availability: No items available. Save to lists Add to cart (remove)

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