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PaDEL-DDPredictor: Open-source software for PD-PK-T prediction

Authors

  • Yuye He,

    1. Department of Pharmacy, Pharmaceutical Data Exploration Laboratory, National University of Singapore, Block S4, 18 Science Drive 4, Singapore 117543, Singapore
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  • Chin Yee Liew,

    1. Department of Pharmacy, Pharmaceutical Data Exploration Laboratory, National University of Singapore, Block S4, 18 Science Drive 4, Singapore 117543, Singapore
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  • Nitin Sharma,

    1. Department of Pharmacy, Pharmaceutical Data Exploration Laboratory, National University of Singapore, Block S4, 18 Science Drive 4, Singapore 117543, Singapore
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  • Sze Kwang Woo,

    1. Department of Pharmacy, Pharmaceutical Data Exploration Laboratory, National University of Singapore, Block S4, 18 Science Drive 4, Singapore 117543, Singapore
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  • Yi Ting Chau,

    1. Department of Pharmacy, Pharmaceutical Data Exploration Laboratory, National University of Singapore, Block S4, 18 Science Drive 4, Singapore 117543, Singapore
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  • Chun Wei Yap

    Corresponding author
    1. Department of Pharmacy, Pharmaceutical Data Exploration Laboratory, National University of Singapore, Block S4, 18 Science Drive 4, Singapore 117543, Singapore
    • Department of Pharmacy, Pharmaceutical Data Exploration Laboratory, National University of Singapore, Block S4, 18 Science Drive 4, Singapore 117543, Singapore

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Abstract

ADMET (absorption, distribution, metabolism, excretion, and toxicity)-related failure of drug candidates is a major issue for the pharmaceutical industry today. Prediction of PD-PK-T properties using in silico tools has become very important in pharmaceutical research to reduce cost and enhance efficiency. PaDEL-DDPredictor is an in silico tool for rapid prediction of PD-PK-T properties of compounds from their chemical structures. It is free and open-source software that, has both graphical user interface and command line interface, can work on all major platforms (Windows, Linux, and MacOS) and supports more than 90 different molecular file formats. The software can be downloaded from http://padel.nus.edu.sg/software/padelddpredictor. © 2012 Wiley Periodicals, Inc.

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