Bigger data, collaborative tools and the future of predictive drug discovery
Published 2014 View Full Article
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Title
Bigger data, collaborative tools and the future of predictive drug discovery
Authors
Keywords
Cloud, Collaboration, Cheminformatics, Drug discovery, Mobile apps
Journal
JOURNAL OF COMPUTER-AIDED MOLECULAR DESIGN
Volume 28, Issue 10, Pages 997-1008
Publisher
Springer Nature
Online
2014-06-19
DOI
10.1007/s10822-014-9762-y
References
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Note: Only part of the references are listed.- Looking Back to the Future: Predicting in Vivo Efficacy of Small Molecules versus Mycobacterium tuberculosis
- (2014) Sean Ekins et al. Journal of Chemical Information and Modeling
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- (2013) Douglas E. V. Pires et al. BIOINFORMATICS
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- (2013) Ola Spjuth et al. CURRENT TOPICS IN MEDICINAL CHEMISTRY
- Multifaceted roles of ultra-rare and rare disease patients/parents in drug discovery
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- (2013) Bruno O. Villoutreix et al. DRUG DISCOVERY TODAY
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- (2013) Guzmán Alvarez et al. JOURNAL OF ENZYME INHIBITION AND MEDICINAL CHEMISTRY
- Computational Models for Neglected Diseases: Gaps and Opportunities
- (2013) Elizabeth L. Ponder et al. PHARMACEUTICAL RESEARCH
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- (2013) Sean Ekins et al. PHARMACEUTICAL RESEARCH
- Enhancing Hit Identification in Mycobacterium tuberculosis Drug Discovery Using Validated Dual-Event Bayesian Models
- (2013) Sean Ekins et al. PLoS One
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- (2013) Sean Ekins et al. PLoS One
- Generic Information Can Retrieve Known Biological Associations: Implications for Biomedical Knowledge Discovery
- (2013) Herman H. H. B. M. van Haagen et al. PLoS One
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- (2013) Sean Ekins et al. TUBERCULOSIS
- TB Mobile: a mobile app for anti-tuberculosis molecules with known targets
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- Progress in computational toxicology
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- (2012) John W. Anderson et al. BIOORGANIC & MEDICINAL CHEMISTRY LETTERS
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- (2012) S Ekins et al. CLINICAL PHARMACOLOGY & THERAPEUTICS
- Towards a gold standard: regarding quality in public domain chemistry databases and approaches to improving the situation
- (2012) Antony J. Williams et al. DRUG DISCOVERY TODAY
- Open PHACTS: semantic interoperability for drug discovery
- (2012) Antony J. Williams et al. DRUG DISCOVERY TODAY
- Four disruptive strategies for removing drug discovery bottlenecks
- (2012) Sean Ekins et al. DRUG DISCOVERY TODAY
- Big pharma screening collections: more of the same or unique libraries? The AstraZeneca–Bayer Pharma AG case
- (2012) Thierry Kogej et al. DRUG DISCOVERY TODAY
- Using economic optimization to design high-throughput screens
- (2012) S Joshua Swamidass Future Medicinal Chemistry
- Sourcing knowledge: R&D outsourcing in UK pharmaceuticals
- (2012) Jeremy Howells et al. INTERNATIONAL JOURNAL OF TECHNOLOGY MANAGEMENT
- Exploring Aromatic Chemical Space with NEAT: Novel and Electronically Equivalent Aromatic Template
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- (2012) Mehmet Kuzu et al. JOURNAL OF THE AMERICAN MEDICAL INFORMATICS ASSOCIATION
- Redefining Cheminformatics with Intuitive Collaborative Mobile Apps
- (2012) Alex M. Clark et al. Molecular Informatics
- Open Drug Discovery Teams: A Chemistry Mobile App for Collaboration
- (2012) Sean Ekins et al. Molecular Informatics
- A generalizable pre-clinical research approach for orphan disease therapy
- (2012) Chandree L Beaulieu et al. Orphanet Journal of Rare Diseases
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- (2012) Malabika Sarker et al. PHARMACEUTICAL RESEARCH
- Why Open Drug Discovery Needs Four Simple Rules for Licensing Data and Models
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- Open Source Drug Discovery in Practice: A Case Study
- (2012) Christine Årdal et al. PLoS Neglected Tropical Diseases
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- (2011) S. Joshua Swamidass et al. BIOINFORMATICS
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- (2011) Jens Schamberger et al. DRUG DISCOVERY TODAY
- Alternative business models for drug discovery
- (2011) Barry A. Bunin et al. DRUG DISCOVERY TODAY
- A quality alert and call for improved curation of public chemistry databases
- (2011) Antony J. Williams et al. DRUG DISCOVERY TODAY
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- (2011) S. Joshua Swamidass et al. Journal of Chemical Information and Modeling
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- (2010) Theo Walker et al. BIOINFORMATICS
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- (2010) R. R. Gupta et al. DRUG METABOLISM AND DISPOSITION
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- (2010) Harry E. Pence et al. JOURNAL OF CHEMICAL EDUCATION
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- (2009) Subramaniam Ananthan et al. TUBERCULOSIS
- Identification of Three Classes of Heteroaromatic Compounds with Activity against Intracellular Trypanosoma cruzi by Chemical Library Screening
- (2009) Esther Bettiol et al. PLoS Neglected Tropical Diseases
- New, Improved Treatments for Chagas Disease: From the R&D Pipeline to the Patients
- (2009) Isabela Ribeiro et al. PLoS Neglected Tropical Diseases
- Sharing Chemical Information without Sharing Chemical Structure
- (2008) Brian B. Masek et al. Journal of Chemical Information and Modeling
- Combined Computational Metabolite Prediction and Automated Structure-Based Analysis of Mass Spectrometric Data
- (2008) David D. Stranz et al. TOXICOLOGY MECHANISMS AND METHODS
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