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PloS one, 2018, Volume 13, Issue 10, p. e0204999
Adverse drug reactions, also called side effects, range from mild to fatal clinical events and significantly affect the quality of care. Among other causes,... 
Journal Article
Lecture Notes in Computer Science (including subseries Lecture Notes in Artificial Intelligence and Lecture Notes in Bioinformatics), ISSN 0302-9743, 2016, Volume 9605, pp. 319 - 336
Identifying measurable genetic indicators (or biomarkers) of a specific condition of a biological system is a key element of precision medicine. Indeed it... 
Biomarker discovery | Feature selection | Structured sparsity | Biological networks
Journal Article
Philosophical Transactions of the Royal Society A: Mathematical, Physical and Engineering Sciences, ISSN 1364-503X, 2018, Volume 376, Issue 2128, p. 20170350
Journal Article
Bioinformatics, ISSN 1367-4803, 07/2019, Volume 35, Issue 14, pp. i427 - i435
Abstract Motivation Finding non-linear relationships between biomolecules and a biological outcome is computationally expensive and statistically challenging.... 
FEATURE-SELECTION | MUTUAL INFORMATION | BIOTECHNOLOGY & APPLIED MICROBIOLOGY | BIOCHEMICAL RESEARCH METHODS | MATHEMATICAL & COMPUTATIONAL BIOLOGY | EXPRESSION | DEPENDENCE | Eccb 2019 Conference Proceedings | Ismb
Journal Article
Journal of Chemical Information and Modeling, ISSN 1549-9596, 09/2011, Volume 51, Issue 9, pp. 2209 - 2222
Being able to predict the course of arbitrary chemical reactions is essential to the theory and applications of organic chemistry. Approaches to the reaction... 
Chemical Information | NUDGED ELASTIC BAND | SYSTEM | CHEMISTRY, MEDICINAL | COMPUTER SCIENCE, INTERDISCIPLINARY APPLICATIONS | MECHANISM | KNOWLEDGE | FINDING SADDLE-POINTS | COMPUTER SCIENCE, INFORMATION SYSTEMS | MODEL | CHEMISTRY, MULTIDISCIPLINARY | Models, Molecular | User-Computer Interface | Chemistry, Organic | Internet | Artificial Intelligence
Journal Article
by Eduati, Federica and Mangravite, Lara M and Wang, Tao and Tang, Hao and Bare, J. Christopher and Huang, Ruili and Norman, Thea and Kellen, Mike and Menden, Michael P and Yang, Jichen and Zhan, Xiaowei and Zhong, Rui and Xiao, Guanghua and Xia, Menghang and Abdo, Nour and Kosyk, Oksana and Friend, Stephen and Dearry, Allen and Simeonov, Anton and Tice, Raymond R and Rusyn, Ivan and Wright, Fred A and Stolovitzky, Gustavo and Xie, Yang and Saez-Rodriguez, Julio and Aittokallio, Tero and Alaimo, Salvatore and Amadoz, Alicia and Ammad-ud-din, Muhammad and Azencott, Chloé-Agathe and Bacardit, Jaume and Barron, Pelham and Bernard, Elsa and Beyer, Andreas and Bin, Shao and van Bömmel, Alena and Borgwardt, Karsten and Brys, April M and Caffrey, Brian and Chang, Jeffrey and Chang, Jungsoo and Chheda, Himanshu and Christodoulou, Eleni G and Clément-Ziza, Mathieu and Cohen, Trevor and Cowherd, Marianne and Demeyer, Sofie and Dopazo, Joaquin and Elhard, Joel D and Falcao, Andre O and Ferro, Alfredo and Friedenberg, David A and Giugno, Rosalba and Gong, Yunguo and Gorospe, Jenni W and Granville, Courtney A and Grimm, Dominik and Heinig, Matthias and Hernansaiz, Rosa D and Hintsanen, Petteri and Hochreiter, Sepp and Huang, Liang-Chin and Huska, Matthew and Jaiswal, Alok and Jiao, Yunlong and Kaski, Samuel and Kaur, Ismeet and Ali Khan, Suleiman and Klambauer, Günter and Krasnogor, Natalio and Kuhn, Michael and Bartosz Kursa, Miron and Kutum, Rintu and Lazzarini, Nicola and Lee, Inhan and Leung, Michael K.K and Khong Lim, Weng and Liu, Charlie and Llinares López, Felipe and Mammana, Alessandro and Mayr, Andreas and Michoel, Tom and Mongiovì, Misael and Moore, Jonathan D and Mpindi, John-Patrick and Narasimhan, Ravi and Opiyo, Stephen O and Pandey, Gaurav and Peabody, Andrea L and Perner, Juliane and Poso, Antti and Pulvirenti, Alfredo and Rawlik, Konrad and Reinhardt, Susanne and Riffle, Carol G and Ruderfer, Douglas and Sander, Aaron J and Savage, Richard S and Scornet, Erwan and Sebastian-Leon, Patricia and ... and NIEHS-NCATS-UNC DREAM and NIEHS-NCATS-UNC DREAM Toxicogenetics Collaboration and The NIEHS-NCATS-UNC DREAM Toxicogenetics Collaboration
Nature Biotechnology, ISSN 1087-0156, 09/2015, Volume 33, Issue 9, pp. 933 - 940
Journal Article
Journal of Chemical Information and Modeling, ISSN 1549-9596, 05/2007, Volume 47, Issue 3, pp. 965 - 974
Many chemoinformatics applications, including high-throughput virtual screening, benefit from being able to rapidly predict the physical, chemical, and... 
SUPPORT VECTOR MACHINES | MOLECULAR-STRUCTURE | COMPUTER SCIENCE, INFORMATION SYSTEMS | CLASSIFICATION | BENZODIAZEPINES | CHEMISTRY, MULTIDISCIPLINARY | SPACE | COMPUTER SCIENCE, INTERDISCIPLINARY APPLICATIONS | NEURAL-NETWORKS | STRING KERNELS | MELTING-POINT | QUANTITATIVE STRUCTURE | AQUEOUS SOLUBILITY
Journal Article
Journal of Chemical Information and Modeling, ISSN 1549-9596, 04/2009, Volume 49, Issue 4, p. 756
Given activity training data from high-throughput screening (HTS) experiments, virtual high-throughput screening (vHTS) methods aim to predict in silico the... 
Analytical chemistry | Neural networks | Benchmarks | Silicon | Chemical compounds
Journal Article
by Eduati, Federica and Mangravite, Lara M and Wang, Tao and Tang, Hao and Bare, J Christopher and Huang, Rui and Norman, Thea and Kellen, Mike and Menden, Michael P and Yang, Yang and Zhan, Xiaowei and Zhong, Rui and Xiao, Guanghua and Xia, Menghang and Abdo, Nour and Kosyk, Oksana and Friend, Stephen and Stolovitzky, Gustavo and Dearry, Allen and Tice, Raymond R and Simeonov, Anton and Rusyn, Ivan and Wright, Fred A and Xie, Yang and Alaimo, Salvatore and Amadoz, Alicia and Ammad-ud-din, Muhammad and Azencott, Chloé-Agathe and Bacardit, Jaume and Barron, Pelham and Bernard, Elsa and Beyer, Andreas and Bin, Shao and van Bömmel, Alena and Borgwardt, Karsten and Brys, April M and Caffrey, Brian and Chang, Jeffrey and Chang, Jungsoo and Christodoulou, Eleni G and Clément-Ziza, Mathieu and Cohen, Trevor and Cowherd, Marianne and Demeyer, Sofie and Dopazo, Joaquin and Elhard, Joel D and Falcao, Andre O and Ferro, Alfredo and Friedenberg, David A and Giugno, Rosalba and Gong, Yunguo and Gorospe, Jenni W and Granville, Courtney A and Grimm, Dominik and Heinig, Matthias and Hernansaiz, Rosa D and Hochreiter, Sepp and Huang, Hua and Huska, Matthew and Jiao, Yunlong and Klambauer, Günter and Kuhn, Michael and Kursa, Miron Bartosz and Kutum, Rintu and Lazzarini, Nicola and Lee, Inhan and Leung, Michael K K and Lim, Weng Khong and Liu, Charlie and López, Felipe Llinares and Mammana, Alessandro and Mayr, Andreas and Michoel, Tom and Mongiovì, Misael and Moore, Jonathan D and Narasimhan, Ravi and Opiyo, Stephen and Pandey, Gaurav and Peabody, Andrea L and Perner, Juliane and Pulvirenti, Alfredo and Rawlik, Konrad and Reinhardt, Susanne and Riffle, Carol G and Ruderfer, Douglas and Sander, Aaron J and Savage, Richard S and Scornet, Erwan and Sebastian-Leon, Patricia and Sharan, Roded and Simon-Gabriel, Carl Johann and Stoven, Veronique and Sun, Jingchun and Teixeira, Ana L and Tenesa, Albert and Vert, Jean-Philippe and Vingron, Martin and Walter, Thomas and Whalen, Sean and Wiśniewska, Zofia
Nature Biotechnology, ISSN 1087-0156, 09/2015, Volume 33, Issue 9, pp. 933 - 40
Journal Article
Journal of chemical information and modeling, ISSN 1549-9596, 4/2009, Volume 49, Issue 4, pp. 756 - 766
Given activity training data from Hight-Throughput Screening (HTS) experiments, virtual High-Throughput Screening (vHTS) methods aim to predict in silico the... 
Journal Article
Pacific Symposium on Biocomputing. Pacific Symposium on Biocomputing, ISSN 2335-6936, 2016, Volume 21, p. 261
Journal Article
Journal of Chemical Information and Modeling, ISSN 1549-9596, 05/2007, Volume 47, Issue 3, p. 965
Many chemoinformatics applications, including high-throughput virtual screening, benefit from being able to rapidly predict the physical, chemical, and... 
Geometry | Molecules | Chemistry | 3-D graphics | Computer graphics | Virtual reality | Chemical bonds | Information systems
Journal Article
02/2018
Machine learning can have major societal impact in computational biology applications. In particular, it plays a central role in the development of precision... 
Computer Science - Computers and Society
Journal Article
ChemInform, ISSN 0931-7597, 08/2007, Volume 38, Issue 33, pp. no - no
ChemInform is a weekly ing Service, delivering concise information at a glance that was extracted from about 200 leading journals. To access a ChemInform ,... 
computers in chemistry, computer programs | Drug Evaluation, Preclinical - methods | Benzodiazepines - pharmacology | Informatics - methods | Pharmaceutical Preparations - chemistry | Solubility | Benzodiazepines - chemistry | Alkanes - chemistry | Transition Temperature
Journal Article
Human Heredity, ISSN 0001-5652, 09/2012, Volume 73, Issue 4, pp. I - IV
Journal Article
Pacific Symposium on Biocomputing 2016, PSB 2016, 2016, pp. 261 - 284
Conference Proceeding
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