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Results 1 - 10 of 1,236  for Great Falls College MSU

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1
InChI, the IUPAC International Chemical Identifier
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InChI, the IUPAC International Chemical Identifier

Heller, Stephen R ; McNaught, Alan ; Pletnev, Igor ; Stein, Stephen ; Tchekhovskoi, Dmitrii

Journal of cheminformatics, 2015-05-30, Vol.7 (1), p.1-34 [Peer Reviewed Journal]

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2
ClassyFire: automated chemical classification with a comprehensive, computable taxonomy
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ClassyFire: automated chemical classification with a comprehensive, computable taxonomy

Djoumbou Feunang, Yannick ; Eisner, Roman ; Knox, Craig ; Chepelev, Leonid ; Hastings, Janna ; Owen, Gareth ; Fahy, Eoin ; Steinbeck, Christoph ; Subramanian, Shankar ; Bolton, Evan ; Greiner, Russell ; Wishart, David S

Journal of cheminformatics, 2016-11-04, Vol.8 (1), p.1-20 [Peer Reviewed Journal]

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3
Supercell program: a combinatorial structure-generation approach for the local-level modeling of atomic substitutions and partial occupancies in crystals
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Supercell program: a combinatorial structure-generation approach for the local-level modeling of atomic substitutions and partial occupancies in crystals

Okhotnikov, Kirill ; Charpentier, Thibault ; Cadars, Sylvian

Journal of cheminformatics, 2016-03-31, Vol.8 (1), p.1-15 [Peer Reviewed Journal]

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4
Beyond the hype: deep neural networks outperform established methods using a ChEMBL bioactivity benchmark set
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Beyond the hype: deep neural networks outperform established methods using a ChEMBL bioactivity benchmark set

Lenselink, Eelke B ; ten Dijke, Niels ; Bongers, Brandon ; Papadatos, George ; van Vlijmen, Herman W. T ; Kowalczyk, Wojtek ; IJzerman, Adriaan P ; van Westen, Gerard J. P

Journal of cheminformatics, 2017-08-14, Vol.9 (1), p.1-14 [Peer Reviewed Journal]

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5
ADMET evaluation in drug discovery: 15. Accurate prediction of rat oral acute toxicity using relevance vector machine and consensus modeling
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ADMET evaluation in drug discovery: 15. Accurate prediction of rat oral acute toxicity using relevance vector machine and consensus modeling

Lei, Tailong ; Li, Youyong ; Song, Yunlong ; Li, Dan ; Sun, Huiyong ; Hou, Tingjun

Journal of cheminformatics, 2016-02-01, Vol.8 (1), p.1-19 [Peer Reviewed Journal]

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6
Linked open drug data for pharmaceutical research and development
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Linked open drug data for pharmaceutical research and development

Samwald, Matthias ; Jentzsch, Anja ; Bouton, Christopher ; Kallesøe, Claus Stie ; Willighagen, Egon ; Hajagos, Janos ; Marshall, M Scott ; Prud’hommeaux, Eric ; Hassenzadeh, Oktie ; Pichler, Elgar ; Stephens, Susie

Journal of cheminformatics, 2011-12, Vol.3 (1), p.1-6 [Peer Reviewed Journal]

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7
BioTransformer: a comprehensive computational tool for small molecule metabolism prediction and metabolite identification
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BioTransformer: a comprehensive computational tool for small molecule metabolism prediction and metabolite identification

Djoumbou-Feunang, Yannick ; Fiamoncini, Jarlei ; Gil-de-la-Fuente, Alberto ; Greiner, Russell ; Manach, Claudine ; Wishart, David S

Journal of cheminformatics, 2019-01-05, Vol.11 (1), p.1-25 [Peer Reviewed Journal]

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8
ChemDes: an integrated web-based platform for molecular descriptor and fingerprint computation
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ChemDes: an integrated web-based platform for molecular descriptor and fingerprint computation

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

Journal of cheminformatics, 2015-12-09, Vol.7 (1), p.1-10 [Peer Reviewed Journal]

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9
The CHEMDNER corpus of chemicals and drugs and its annotation principles
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The CHEMDNER corpus of chemicals and drugs and its annotation principles

Krallinger, Martin ; Rabal, Obdulia ; Leitner, Florian ; Vazquez, Miguel ; Salgado, David ; Lu, Zhiyong ; Leaman, Robert ; Lu, Yanan ; Ji, Donghong ; Lowe, Daniel M ; Sayle, Roger A ; Batista-Navarro, Riza Theresa ; Rak, Rafal ; Huber, Torsten ; Rocktäschel, Tim ; Matos, Sérgio ; Campos, David ; Tang, Buzhou ; Xu, Hua ; Munkhdalai, Tsendsuren ; Ryu, Keun Ho ; Ramanan, SV ; Nathan, Senthil ; Žitnik, Slavko ; Bajec, Marko ; Weber, Lutz ; Irmer, Matthias ; Akhondi, Saber A ; Kors, Jan A ; Xu, Shuo ; An, Xin ; Sikdar, Utpal Kumar ; Ekbal, Asif ; Yoshioka, Masaharu ; Dieb, Thaer M ; Choi, Miji ; Verspoor, Karin ; Khabsa, Madian ; Giles, C Lee ; Liu, Hongfang ; Ravikumar, Komandur Elayavilli ; Lamurias, Andre ; Couto, Francisco M ; Dai, Hong-Jie ; Tsai, Richard Tzong-Han ; Ata, Caglar ; Can, Tolga ; Usié, Anabel ; Alves, Rui ; Segura-Bedmar, Isabel ; Martínez, Paloma ; Oyarzabal, Julen ; Valencia, Alfonso

Journal of cheminformatics, 2015-01-19, Vol.7 (S1), p.1-17 [Peer Reviewed Journal]

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10
DASPfind: new efficient method to predict drug–target interactions
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DASPfind: new efficient method to predict drug–target interactions

Ba-alawi, Wail ; Soufan, Othman ; Essack, Magbubah ; Kalnis, Panos ; Bajic, Vladimir B

Journal of cheminformatics, 2016-03-16, Vol.8 (1), p.1-9 [Peer Reviewed Journal]

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